potassium;3-(1-benzylindol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;3-(1-benzylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bromomethylbenzene;3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methane;hydroxide

C81H90BrKN6O13 — CID 161200049

IUPACpotassium;3-(1-benzylindol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;3-(1-benzylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bromomethylbenzene;3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methane;hydroxide
SMILESBrCc1ccccc1.C.C.CC(C)(C)OC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.CC(C)(C)OC(=O)NC(Cc1cn(Cc2ccccc2)c2ccccc12)C(=O)O.O=C(NC(Cc1cn(Cc2ccccc2)c2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21.[K+].[OH-]
InChIInChI=1S/C33H28N2O4.C23H26N2O4.C16H20N2O4.C7H7Br.2CH4.K.H2O/c36-32(37)30(18-23-20-35(19-22-10-2-1-3-11-22)31-17-9-8-12-24(23)31)34-33(38)39-21-29-27-15-6-4-13-25(27)26-14-5-7-16-28(26)29;1-23(2,3)29-22(28)24-19(21(26)27)13-17-15-25(14-16-9-5-4-6-10-16)20-12-8-7-11-18(17)20;1-16(2,3)22-15(21)18-13(14(19)20)8-10-9-17-12-7-5-4-6-11(10)12;8-6-7-4-2-1-3-5-7;;;;/h1-17,20,29-30H,18-19,21H2,(H,34,38)(H,36,37);4-12,15,19H,13-14H2,1-3H3,(H,24,28)(H,26,27);4-7,9,13,17H,8H2,1-3H3,(H,18,21)(H,19,20);1-5H,6H2;2*1H4;;1H2/q;;;;;;+1;/p-1
InChIKeyUUVWJZMVUMAZLB-UHFFFAOYSA-M
MW1474.64 g/mol
LogP13.80
Rot. Bonds19

About potassium;3-(1-benzylindol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;3-(1-benzylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bromomethylbenzene;3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methane;hydroxide

potassium;3-(1-benzylindol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;3-(1-benzylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bromomethylbenzene;3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methane;hydroxide (PubChem CID 161200049) has the molecular formula C81H90BrKN6O13 and a molecular weight of 1474.64 g/mol. Its IUPAC name is potassium;3-(1-benzylindol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;3-(1-benzylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bromomethylbenzene;3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methane;hydroxide.

Molecular Properties

Compound Namepotassium;3-(1-benzylindol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;3-(1-benzylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bromomethylbenzene;3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methane;hydroxide
PubChem CID161200049
Molecular FormulaC81H90BrKN6O13
Molecular Weight1474.64 g/mol
Exact Mass1472.54
IUPAC Namepotassium;3-(1-benzylindol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;3-(1-benzylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bromomethylbenzene;3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methane;hydroxide
SMILESBrCc1ccccc1.C.C.CC(C)(C)OC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.CC(C)(C)OC(=O)NC(Cc1cn(Cc2ccccc2)c2ccccc12)C(=O)O.O=C(NC(Cc1cn(Cc2ccccc2)c2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21.[K+].[OH-]
InChIInChI=1S/C33H28N2O4.C23H26N2O4.C16H20N2O4.C7H7Br.2CH4.K.H2O/c36-32(37)30(18-23-20-35(19-22-10-2-1-3-11-22)31-17-9-8-12-24(23)31)34-33(38)39-21-29-27-15-6-4-13-25(27)26-14-5-7-16-28(26)29;1-23(2,3)29-22(28)24-19(21(26)27)13-17-15-25(14-16-9-5-4-6-10-16)20-12-8-7-11-18(17)20;1-16(2,3)22-15(21)18-13(14(19)20)8-10-9-17-12-7-5-4-6-11(10)12;8-6-7-4-2-1-3-5-7;;;;/h1-17,20,29-30H,18-19,21H2,(H,34,38)(H,36,37);4-12,15,19H,13-14H2,1-3H3,(H,24,28)(H,26,27);4-7,9,13,17H,8H2,1-3H3,(H,18,21)(H,19,20);1-5H,6H2;2*1H4;;1H2/q;;;;;;+1;/p-1
InChIKeyUUVWJZMVUMAZLB-UHFFFAOYSA-M
XLogP13.80
TPSA282.54 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms102
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001474.64
LogP ≤ 513.80
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze potassium;3-(1-benzylindol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;3-(1-benzylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bromomethylbenzene;3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methane;hydroxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1-benzylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 20780794
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]propanoic acid
CID 90461276
tert-butyl N-[(2S)-1-[2-(9H-fluoren-9-ylmethoxycarbonyl)hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 68958640
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(2-methoxy-2-oxoethyl)indol-3-yl]propanoic acid
CID 170110262
3-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23148255
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(2H-tetrazol-5-ylmethyl)indol-3-yl]propanoic acid
CID 130476411
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate
CID 131873978
tert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanethioyl]amino]propanoate
CID 101265944
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(2-methylsulfonyl-2-oxoethyl)indol-3-yl]propanoic acid
CID 175525210
(2R)-3-[6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 155905051
(2S)-3-(6-chloro-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 46781641

Frequently Asked Questions

What is the IUPAC name of potassium;3-(1-benzylindol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;3-(1-benzylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bromomethylbenzene;3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methane;hydroxide?
The IUPAC name of potassium;3-(1-benzylindol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;3-(1-benzylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bromomethylbenzene;3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methane;hydroxide (CID 161200049) is potassium;3-(1-benzylindol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;3-(1-benzylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bromomethylbenzene;3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methane;hydroxide.
What is the SMILES notation for potassium;3-(1-benzylindol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;3-(1-benzylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bromomethylbenzene;3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methane;hydroxide?
The canonical SMILES for potassium;3-(1-benzylindol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;3-(1-benzylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bromomethylbenzene;3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methane;hydroxide is BrCc1ccccc1.C.C.CC(C)(C)OC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.CC(C)(C)OC(=O)NC(Cc1cn(Cc2ccccc2)c2ccccc12)C(=O)O.O=C(NC(Cc1cn(Cc2ccccc2)c2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21.[K+].[OH-].
What is the InChIKey of potassium;3-(1-benzylindol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;3-(1-benzylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bromomethylbenzene;3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methane;hydroxide?
The InChIKey is UUVWJZMVUMAZLB-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H28N2O4.C23H26N2O4.C16H20N2O4.C7H7Br.2CH4.K.H2O/c36-32(37)30(18-23-20-35(19-22-10-2-1-3-11-22)31-17-9-8-12-24(23)31)34-33(38)39-21-29-27-15-6-4-13-25(27)26-14-5-7-16-28(26)29;1-23(2,3)29-22(28)24-19(21(26)27)13-17-15-25(14-16-9-5-4-6-10-16)20-12-8-7-11-18(17)20;1-16(2,3)22-15(21)18-13(14(19)20)8-10-9-17-12-7-5-4-6-11(10)12;8-6-7-4-2-1-3-5-7;;;;/h1-17,20,29-30H,18-19,21H2,(H,34,38)(H,36,37);4-12,15,19H,13-14H2,1-3H3,(H,24,28)(H,26,27);4-7,9,13,17H,8H2,1-3H3,(H,18,21)(H,19,20);1-5H,6H2;2*1H4;;1H2/q;;;;;;+1;/p-1.
What are the key properties of potassium;3-(1-benzylindol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;3-(1-benzylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bromomethylbenzene;3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methane;hydroxide?
potassium;3-(1-benzylindol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;3-(1-benzylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bromomethylbenzene;3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methane;hydroxide has a molecular weight of 1474.64 g/mol, XLogP of 13.80, 19 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;3-(1-benzylindol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;3-(1-benzylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bromomethylbenzene;3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methane;hydroxide is sourced from PubChem (CID 161200049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).