(2S)-1-(1H-indole-7-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-indole-7-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide

C42H38N6O4 — CID 58768704

IUPAC(2S)-1-(1H-indole-7-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-indole-7-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3cccc4cc[nH]c34)cc2)cc1)[C@@H]1CCCN1C(=O)c1cccc2cc[nH]c12
InChIInChI=1S/C42H38N6O4/c49-39(35-9-3-25-47(35)41(51)33-7-1-5-29-21-23-43-37(29)33)45-31-17-13-27(14-18-31)11-12-28-15-19-32(20-16-28)46-40(50)36-10-4-26-48(36)42(52)34-8-2-6-30-22-24-44-38(30)34/h1-2,5-8,11-24,35-36,43-44H,3-4,9-10,25-26H2,(H,45,49)(H,46,50)/b12-11+/t35-,36-/m0/s1
InChIKeyPMTRLPMHDUKDGI-IMUNIZDTSA-N
MW690.80 g/mol
LogP7.31
Rot. Bonds8

About (2S)-1-(1H-indole-7-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-indole-7-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide

(2S)-1-(1H-indole-7-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-indole-7-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 58768704) has the molecular formula C42H38N6O4 and a molecular weight of 690.80 g/mol. Its IUPAC name is (2S)-1-(1H-indole-7-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-indole-7-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(1H-indole-7-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-indole-7-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
PubChem CID58768704
Molecular FormulaC42H38N6O4
Molecular Weight690.80 g/mol
Exact Mass690.30
IUPAC Name(2S)-1-(1H-indole-7-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-indole-7-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3cccc4cc[nH]c34)cc2)cc1)[C@@H]1CCCN1C(=O)c1cccc2cc[nH]c12
InChIInChI=1S/C42H38N6O4/c49-39(35-9-3-25-47(35)41(51)33-7-1-5-29-21-23-43-37(29)33)45-31-17-13-27(14-18-31)11-12-28-15-19-32(20-16-28)46-40(50)36-10-4-26-48(36)42(52)34-8-2-6-30-22-24-44-38(30)34/h1-2,5-8,11-24,35-36,43-44H,3-4,9-10,25-26H2,(H,45,49)(H,46,50)/b12-11+/t35-,36-/m0/s1
InChIKeyPMTRLPMHDUKDGI-IMUNIZDTSA-N
XLogP7.31
TPSA130.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.80
LogP ≤ 57.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1H-indole-7-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-indole-7-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(1H-indole-7-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-indole-7-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (CID 58768704) is (2S)-1-(1H-indole-7-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-indole-7-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(1H-indole-7-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-indole-7-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(1H-indole-7-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-indole-7-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3cccc4cc[nH]c34)cc2)cc1)[C@@H]1CCCN1C(=O)c1cccc2cc[nH]c12.
What is the InChIKey of (2S)-1-(1H-indole-7-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-indole-7-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is PMTRLPMHDUKDGI-IMUNIZDTSA-N. The full InChI is InChI=1S/C42H38N6O4/c49-39(35-9-3-25-47(35)41(51)33-7-1-5-29-21-23-43-37(29)33)45-31-17-13-27(14-18-31)11-12-28-15-19-32(20-16-28)46-40(50)36-10-4-26-48(36)42(52)34-8-2-6-30-22-24-44-38(30)34/h1-2,5-8,11-24,35-36,43-44H,3-4,9-10,25-26H2,(H,45,49)(H,46,50)/b12-11+/t35-,36-/m0/s1.
What are the key properties of (2S)-1-(1H-indole-7-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-indole-7-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
(2S)-1-(1H-indole-7-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-indole-7-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 690.80 g/mol, XLogP of 7.31, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1H-indole-7-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-indole-7-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58768704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).