1-ethoxy-4-iodobenzene;(2S)-3-[2-(4-ethoxyphenyl)-1H-indol-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid

C68H61IN4O10 — CID 159790022

IUPAC1-ethoxy-4-iodobenzene;(2S)-3-[2-(4-ethoxyphenyl)-1H-indol-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid
SMILESCCOc1ccc(-c2[nH]c3ccccc3c2C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1.CCOc1ccc(I)cc1.O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C34H30N2O5.C26H22N2O4.C8H9IO/c1-2-40-22-17-15-21(16-18-22)32-28(27-13-7-8-14-30(27)35-32)19-31(33(37)38)36-34(39)41-20-29-25-11-5-3-9-23(25)24-10-4-6-12-26(24)29;29-25(30)24(13-16-14-27-23-12-6-5-7-17(16)23)28-26(31)32-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22;1-2-10-8-5-3-7(9)4-6-8/h3-18,29,31,35H,2,19-20H2,1H3,(H,36,39)(H,37,38);1-12,14,22,24,27H,13,15H2,(H,28,31)(H,29,30);3-6H,2H2,1H3/t31-;24-;/m00./s1
InChIKeyNILBWWMCTDTAGI-QJXAVBGZSA-N
MW1221.16 g/mol
LogP14.16
Rot. Bonds17

About 1-ethoxy-4-iodobenzene;(2S)-3-[2-(4-ethoxyphenyl)-1H-indol-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid

1-ethoxy-4-iodobenzene;(2S)-3-[2-(4-ethoxyphenyl)-1H-indol-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid (PubChem CID 159790022) has the molecular formula C68H61IN4O10 and a molecular weight of 1221.16 g/mol. Its IUPAC name is 1-ethoxy-4-iodobenzene;(2S)-3-[2-(4-ethoxyphenyl)-1H-indol-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name1-ethoxy-4-iodobenzene;(2S)-3-[2-(4-ethoxyphenyl)-1H-indol-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid
PubChem CID159790022
Molecular FormulaC68H61IN4O10
Molecular Weight1221.16 g/mol
Exact Mass1220.34
IUPAC Name1-ethoxy-4-iodobenzene;(2S)-3-[2-(4-ethoxyphenyl)-1H-indol-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid
SMILESCCOc1ccc(-c2[nH]c3ccccc3c2C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1.CCOc1ccc(I)cc1.O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C34H30N2O5.C26H22N2O4.C8H9IO/c1-2-40-22-17-15-21(16-18-22)32-28(27-13-7-8-14-30(27)35-32)19-31(33(37)38)36-34(39)41-20-29-25-11-5-3-9-23(25)24-10-4-6-12-26(24)29;29-25(30)24(13-16-14-27-23-12-6-5-7-17(16)23)28-26(31)32-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22;1-2-10-8-5-3-7(9)4-6-8/h3-18,29,31,35H,2,19-20H2,1H3,(H,36,39)(H,37,38);1-12,14,22,24,27H,13,15H2,(H,28,31)(H,29,30);3-6H,2H2,1H3/t31-;24-;/m00./s1
InChIKeyNILBWWMCTDTAGI-QJXAVBGZSA-N
XLogP14.16
TPSA201.30 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001221.16
LogP ≤ 514.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-ethoxy-4-iodobenzene;(2S)-3-[2-(4-ethoxyphenyl)-1H-indol-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid 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

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methyl-1H-indol-3-yl)propanoic acid;9H-fluoren-9-ylmethyl 2-hydroxyacetate
CID 91581270
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate
CID 131873978
(4-phenylmethoxyphenyl)methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate
CID 71311538
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-phenyl-1H-indol-3-yl)propanoic acid
CID 155905739
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-phenylmethoxy-1H-indol-3-yl)propanoic acid
CID 98071988
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-phenylmethoxy-1H-indol-3-yl)propanoic acid
CID 22309446
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-phenylmethoxy-1H-indol-3-yl)propanoic acid
CID 22309445
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-pyrimidin-5-yl-1H-indol-3-yl)propanoic acid
CID 169025239
(2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate
CID 11006463
(2S)-3-(6-chloro-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 46781641
(2S)-3-(6-bromo-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 21308673
ethyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoate
CID 175853114

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-4-iodobenzene;(2S)-3-[2-(4-ethoxyphenyl)-1H-indol-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 1-ethoxy-4-iodobenzene;(2S)-3-[2-(4-ethoxyphenyl)-1H-indol-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid (CID 159790022) is 1-ethoxy-4-iodobenzene;(2S)-3-[2-(4-ethoxyphenyl)-1H-indol-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 1-ethoxy-4-iodobenzene;(2S)-3-[2-(4-ethoxyphenyl)-1H-indol-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 1-ethoxy-4-iodobenzene;(2S)-3-[2-(4-ethoxyphenyl)-1H-indol-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid is CCOc1ccc(-c2[nH]c3ccccc3c2C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1.CCOc1ccc(I)cc1.O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 1-ethoxy-4-iodobenzene;(2S)-3-[2-(4-ethoxyphenyl)-1H-indol-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is NILBWWMCTDTAGI-QJXAVBGZSA-N. The full InChI is InChI=1S/C34H30N2O5.C26H22N2O4.C8H9IO/c1-2-40-22-17-15-21(16-18-22)32-28(27-13-7-8-14-30(27)35-32)19-31(33(37)38)36-34(39)41-20-29-25-11-5-3-9-23(25)24-10-4-6-12-26(24)29;29-25(30)24(13-16-14-27-23-12-6-5-7-17(16)23)28-26(31)32-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22;1-2-10-8-5-3-7(9)4-6-8/h3-18,29,31,35H,2,19-20H2,1H3,(H,36,39)(H,37,38);1-12,14,22,24,27H,13,15H2,(H,28,31)(H,29,30);3-6H,2H2,1H3/t31-;24-;/m00./s1.
What are the key properties of 1-ethoxy-4-iodobenzene;(2S)-3-[2-(4-ethoxyphenyl)-1H-indol-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid?
1-ethoxy-4-iodobenzene;(2S)-3-[2-(4-ethoxyphenyl)-1H-indol-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 1221.16 g/mol, XLogP of 14.16, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-4-iodobenzene;(2S)-3-[2-(4-ethoxyphenyl)-1H-indol-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 159790022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).