(2R)-1-(1-methylindole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2R)-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide

C44H42N6O4 — CID 71598194

IUPAC(2R)-1-(1-methylindole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2R)-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
SMILESCn1cc(C(=O)N2CCC[C@@H]2C(=O)Nc2ccc(/C=C/c3ccc(NC(=O)[C@H]4CCCN4C(=O)c4cn(C)c5ccccc45)cc3)cc2)c2ccccc21
InChIInChI=1S/C44H42N6O4/c1-47-27-35(33-9-3-5-11-37(33)47)43(53)49-25-7-13-39(49)41(51)45-31-21-17-29(18-22-31)15-16-30-19-23-32(24-20-30)46-42(52)40-14-8-26-50(40)44(54)36-28-48(2)38-12-6-4-10-34(36)38/h3-6,9-12,15-24,27-28,39-40H,7-8,13-14,25-26H2,1-2H3,(H,45,51)(H,46,52)/b16-15+/t39-,40-/m1/s1
InChIKeyQNBFDZXXBKFTMI-XIPYXTOOSA-N
MW718.86 g/mol
LogP7.33
Rot. Bonds8

About (2R)-1-(1-methylindole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2R)-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide

(2R)-1-(1-methylindole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2R)-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 71598194) has the molecular formula C44H42N6O4 and a molecular weight of 718.86 g/mol. Its IUPAC name is (2R)-1-(1-methylindole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2R)-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-(1-methylindole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2R)-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
PubChem CID71598194
Molecular FormulaC44H42N6O4
Molecular Weight718.86 g/mol
Exact Mass718.33
IUPAC Name(2R)-1-(1-methylindole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2R)-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
SMILESCn1cc(C(=O)N2CCC[C@@H]2C(=O)Nc2ccc(/C=C/c3ccc(NC(=O)[C@H]4CCCN4C(=O)c4cn(C)c5ccccc45)cc3)cc2)c2ccccc21
InChIInChI=1S/C44H42N6O4/c1-47-27-35(33-9-3-5-11-37(33)47)43(53)49-25-7-13-39(49)41(51)45-31-21-17-29(18-22-31)15-16-30-19-23-32(24-20-30)46-42(52)40-14-8-26-50(40)44(54)36-28-48(2)38-12-6-4-10-34(36)38/h3-6,9-12,15-24,27-28,39-40H,7-8,13-14,25-26H2,1-2H3,(H,45,51)(H,46,52)/b16-15+/t39-,40-/m1/s1
InChIKeyQNBFDZXXBKFTMI-XIPYXTOOSA-N
XLogP7.33
TPSA108.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.86
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-1-(1-methylindole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2R)-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

Enzastaurin
CID 176167
c[L-Phe-D-pro-L-Phe-L-trp]
CID 44583372
GR 94800
CID 5487475
Ruxotemitide
CID 46200994
(s)-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-(5-fluoropentyl)-1h-indole-3-carboxamide
CID 125181260
AwFwLL-NH2
CID 44576252
bisindolylmaleimide II
CID 2397
Bisindolylmaleimide deriv. 17
CID 5327748
3-[1-(2-aminoethyl)-1H-indol-3-yl]-4-(1-methyl-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 5327932
wFwLL-NH2
CID 10190715
Spantide I
CID 25079075
[D-Arg1,D-Phe5,D-Trp7,9,Leu11]-substance P
CID 25091011

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1-methylindole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2R)-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-(1-methylindole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2R)-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (CID 71598194) is (2R)-1-(1-methylindole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2R)-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-(1-methylindole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2R)-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-(1-methylindole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2R)-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is Cn1cc(C(=O)N2CCC[C@@H]2C(=O)Nc2ccc(/C=C/c3ccc(NC(=O)[C@H]4CCCN4C(=O)c4cn(C)c5ccccc45)cc3)cc2)c2ccccc21.
What is the InChIKey of (2R)-1-(1-methylindole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2R)-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is QNBFDZXXBKFTMI-XIPYXTOOSA-N. The full InChI is InChI=1S/C44H42N6O4/c1-47-27-35(33-9-3-5-11-37(33)47)43(53)49-25-7-13-39(49)41(51)45-31-21-17-29(18-22-31)15-16-30-19-23-32(24-20-30)46-42(52)40-14-8-26-50(40)44(54)36-28-48(2)38-12-6-4-10-34(36)38/h3-6,9-12,15-24,27-28,39-40H,7-8,13-14,25-26H2,1-2H3,(H,45,51)(H,46,52)/b16-15+/t39-,40-/m1/s1.
What are the key properties of (2R)-1-(1-methylindole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2R)-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
(2R)-1-(1-methylindole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2R)-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 718.86 g/mol, XLogP of 7.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(1-methylindole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2R)-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71598194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).