(2S)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;N-benzyl-1-(3-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;phenylmethanamine;3-phenylmethoxybenzaldehyde

C65H64N6O6 — CID 158263376

IUPAC(2S)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;N-benzyl-1-(3-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;phenylmethanamine;3-phenylmethoxybenzaldehyde
SMILESC[C@](N)(Cc1c[nH]c2ccccc12)C(=O)O.NCc1ccccc1.O=C(NCc1ccccc1)C1Cc2c([nH]c3ccccc23)C(c2cccc(OCc3ccccc3)c2)N1.O=Cc1cccc(OCc2ccccc2)c1
InChIInChI=1S/C32H29N3O2.C14H12O2.C12H14N2O2.C7H9N/c36-32(33-20-22-10-3-1-4-11-22)29-19-27-26-16-7-8-17-28(26)34-31(27)30(35-29)24-14-9-15-25(18-24)37-21-23-12-5-2-6-13-23;15-10-13-7-4-8-14(9-13)16-11-12-5-2-1-3-6-12;1-12(13,11(15)16)6-8-7-14-10-5-3-2-4-9(8)10;8-6-7-4-2-1-3-5-7/h1-18,29-30,34-35H,19-21H2,(H,33,36);1-10H,11H2;2-5,7,14H,6,13H2,1H3,(H,15,16);1-5H,6,8H2/t;;12-;/m..0./s1
InChIKeyGIDKXENVKMPMEO-XADMQAQGSA-N
MW1025.26 g/mol
LogP11.40
Rot. Bonds15

About (2S)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;N-benzyl-1-(3-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;phenylmethanamine;3-phenylmethoxybenzaldehyde

(2S)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;N-benzyl-1-(3-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;phenylmethanamine;3-phenylmethoxybenzaldehyde (PubChem CID 158263376) has the molecular formula C65H64N6O6 and a molecular weight of 1025.26 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;N-benzyl-1-(3-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;phenylmethanamine;3-phenylmethoxybenzaldehyde.

Molecular Properties

Compound Name(2S)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;N-benzyl-1-(3-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;phenylmethanamine;3-phenylmethoxybenzaldehyde
PubChem CID158263376
Molecular FormulaC65H64N6O6
Molecular Weight1025.26 g/mol
Exact Mass1024.49
IUPAC Name(2S)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;N-benzyl-1-(3-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;phenylmethanamine;3-phenylmethoxybenzaldehyde
SMILESC[C@](N)(Cc1c[nH]c2ccccc12)C(=O)O.NCc1ccccc1.O=C(NCc1ccccc1)C1Cc2c([nH]c3ccccc23)C(c2cccc(OCc3ccccc3)c2)N1.O=Cc1cccc(OCc2ccccc2)c1
InChIInChI=1S/C32H29N3O2.C14H12O2.C12H14N2O2.C7H9N/c36-32(33-20-22-10-3-1-4-11-22)29-19-27-26-16-7-8-17-28(26)34-31(27)30(35-29)24-14-9-15-25(18-24)37-21-23-12-5-2-6-13-23;15-10-13-7-4-8-14(9-13)16-11-12-5-2-1-3-6-12;1-12(13,11(15)16)6-8-7-14-10-5-3-2-4-9(8)10;8-6-7-4-2-1-3-5-7/h1-18,29-30,34-35H,19-21H2,(H,33,36);1-10H,11H2;2-5,7,14H,6,13H2,1H3,(H,15,16);1-5H,6,8H2/t;;12-;/m..0./s1
InChIKeyGIDKXENVKMPMEO-XADMQAQGSA-N
XLogP11.40
TPSA197.58 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001025.26
LogP ≤ 511.40
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (2S)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;N-benzyl-1-(3-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;phenylmethanamine;3-phenylmethoxybenzaldehyde with MolForge

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Related Compounds

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Pasireotide Diaspartate
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tert-butyl N-[(2S)-1-[4-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenoxy]butylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
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[(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3,15-dibenzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate
CID 9963342
[(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3,15-dibenzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(5-aminopentyl)carbamate
CID 10876898
[(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3,15-dibenzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-[2-(dimethylamino)ethyl]carbamate
CID 10996788
cyclo[Hyp-Phe-D-Trp-Lys-Tyr(Bn)-Phe]
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[(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-15-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate
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(S)-2-[(R)-2-[(3,5-Dimethyl-benzoyl)-methyl-amino]-3-(4-furan-2-yl-phenyl)-propionylamino]-3-(1H-indol-3-yl)-propionic acid
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;N-benzyl-1-(3-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;phenylmethanamine;3-phenylmethoxybenzaldehyde?
The IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;N-benzyl-1-(3-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;phenylmethanamine;3-phenylmethoxybenzaldehyde (CID 158263376) is (2S)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;N-benzyl-1-(3-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;phenylmethanamine;3-phenylmethoxybenzaldehyde.
What is the SMILES notation for (2S)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;N-benzyl-1-(3-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;phenylmethanamine;3-phenylmethoxybenzaldehyde?
The canonical SMILES for (2S)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;N-benzyl-1-(3-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;phenylmethanamine;3-phenylmethoxybenzaldehyde is C[C@](N)(Cc1c[nH]c2ccccc12)C(=O)O.NCc1ccccc1.O=C(NCc1ccccc1)C1Cc2c([nH]c3ccccc23)C(c2cccc(OCc3ccccc3)c2)N1.O=Cc1cccc(OCc2ccccc2)c1.
What is the InChIKey of (2S)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;N-benzyl-1-(3-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;phenylmethanamine;3-phenylmethoxybenzaldehyde?
The InChIKey is GIDKXENVKMPMEO-XADMQAQGSA-N. The full InChI is InChI=1S/C32H29N3O2.C14H12O2.C12H14N2O2.C7H9N/c36-32(33-20-22-10-3-1-4-11-22)29-19-27-26-16-7-8-17-28(26)34-31(27)30(35-29)24-14-9-15-25(18-24)37-21-23-12-5-2-6-13-23;15-10-13-7-4-8-14(9-13)16-11-12-5-2-1-3-6-12;1-12(13,11(15)16)6-8-7-14-10-5-3-2-4-9(8)10;8-6-7-4-2-1-3-5-7/h1-18,29-30,34-35H,19-21H2,(H,33,36);1-10H,11H2;2-5,7,14H,6,13H2,1H3,(H,15,16);1-5H,6,8H2/t;;12-;/m..0./s1.
What are the key properties of (2S)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;N-benzyl-1-(3-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;phenylmethanamine;3-phenylmethoxybenzaldehyde?
(2S)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;N-benzyl-1-(3-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;phenylmethanamine;3-phenylmethoxybenzaldehyde has a molecular weight of 1025.26 g/mol, XLogP of 11.40, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;N-benzyl-1-(3-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;phenylmethanamine;3-phenylmethoxybenzaldehyde is sourced from PubChem (CID 158263376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).