(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoic acid;1-iodo-4-methoxybenzene

C66H57IN4O10 — CID 160745026

IUPAC(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoic acid;1-iodo-4-methoxybenzene
SMILESCOc1ccc(-c2[nH]c3ccccc3c2C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1.COc1ccc(I)cc1.O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C33H28N2O5.C26H22N2O4.C7H7IO/c1-39-21-16-14-20(15-17-21)31-27(26-12-6-7-13-29(26)34-31)18-30(32(36)37)35-33(38)40-19-28-24-10-4-2-8-22(24)23-9-3-5-11-25(23)28;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;1-9-7-4-2-6(8)3-5-7/h2-17,28,30,34H,18-19H2,1H3,(H,35,38)(H,36,37);1-12,14,22,24,27H,13,15H2,(H,28,31)(H,29,30);2-5H,1H3/t30-;24-;/m00./s1
InChIKeyRWBXUWVGWYSJFA-OXLRHVGYSA-N
MW1193.10 g/mol
LogP13.38
Rot. Bonds15

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoic acid;1-iodo-4-methoxybenzene

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoic acid;1-iodo-4-methoxybenzene (PubChem CID 160745026) has the molecular formula C66H57IN4O10 and a molecular weight of 1193.10 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoic acid;1-iodo-4-methoxybenzene.

Molecular Properties

Compound Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoic acid;1-iodo-4-methoxybenzene
PubChem CID160745026
Molecular FormulaC66H57IN4O10
Molecular Weight1193.10 g/mol
Exact Mass1192.31
IUPAC Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoic acid;1-iodo-4-methoxybenzene
SMILESCOc1ccc(-c2[nH]c3ccccc3c2C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1.COc1ccc(I)cc1.O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C33H28N2O5.C26H22N2O4.C7H7IO/c1-39-21-16-14-20(15-17-21)31-27(26-12-6-7-13-29(26)34-31)18-30(32(36)37)35-33(38)40-19-28-24-10-4-2-8-22(24)23-9-3-5-11-25(23)28;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;1-9-7-4-2-6(8)3-5-7/h2-17,28,30,34H,18-19H2,1H3,(H,35,38)(H,36,37);1-12,14,22,24,27H,13,15H2,(H,28,31)(H,29,30);2-5H,1H3/t30-;24-;/m00./s1
InChIKeyRWBXUWVGWYSJFA-OXLRHVGYSA-N
XLogP13.38
TPSA201.30 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001193.10
LogP ≤ 513.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoic acid;1-iodo-4-methoxybenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoic acid;1-iodo-4-methoxybenzene?
The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoic acid;1-iodo-4-methoxybenzene (CID 160745026) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoic acid;1-iodo-4-methoxybenzene.
What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoic acid;1-iodo-4-methoxybenzene?
The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoic acid;1-iodo-4-methoxybenzene is COc1ccc(-c2[nH]c3ccccc3c2C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1.COc1ccc(I)cc1.O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoic acid;1-iodo-4-methoxybenzene?
The InChIKey is RWBXUWVGWYSJFA-OXLRHVGYSA-N. The full InChI is InChI=1S/C33H28N2O5.C26H22N2O4.C7H7IO/c1-39-21-16-14-20(15-17-21)31-27(26-12-6-7-13-29(26)34-31)18-30(32(36)37)35-33(38)40-19-28-24-10-4-2-8-22(24)23-9-3-5-11-25(23)28;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;1-9-7-4-2-6(8)3-5-7/h2-17,28,30,34H,18-19H2,1H3,(H,35,38)(H,36,37);1-12,14,22,24,27H,13,15H2,(H,28,31)(H,29,30);2-5H,1H3/t30-;24-;/m00./s1.
What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoic acid;1-iodo-4-methoxybenzene?
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoic acid;1-iodo-4-methoxybenzene has a molecular weight of 1193.10 g/mol, XLogP of 13.38, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoic acid;1-iodo-4-methoxybenzene is sourced from PubChem (CID 160745026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).