(E)-3-[4-[[(3R)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]pyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid

C35H37N5O4 — CID 54583704

IUPAC(E)-3-[4-[[(3R)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]pyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid
SMILESCn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)N[C@]3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCNC3)cc21
InChIInChI=1S/C35H37N5O4/c1-40-29-21-25(13-16-27(29)31(24-7-3-2-4-8-24)32(40)28-9-5-6-19-37-28)33(43)39-35(18-20-36-22-35)34(44)38-26-14-10-23(11-15-26)12-17-30(41)42/h5-6,9-17,19,21,24,36H,2-4,7-8,18,20,22H2,1H3,(H,38,44)(H,39,43)(H,41,42)/b17-12+/t35-/m1/s1
InChIKeyHQDLJUHQBRDTEG-HHUBTXSTSA-N
MW591.71 g/mol
LogP5.49
Rot. Bonds8

About (E)-3-[4-[[(3R)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]pyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid

(E)-3-[4-[[(3R)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]pyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 54583704) has the molecular formula C35H37N5O4 and a molecular weight of 591.71 g/mol. Its IUPAC name is (E)-3-[4-[[(3R)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]pyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[(3R)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]pyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid
PubChem CID54583704
Molecular FormulaC35H37N5O4
Molecular Weight591.71 g/mol
Exact Mass591.28
IUPAC Name(E)-3-[4-[[(3R)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]pyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid
SMILESCn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)N[C@]3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCNC3)cc21
InChIInChI=1S/C35H37N5O4/c1-40-29-21-25(13-16-27(29)31(24-7-3-2-4-8-24)32(40)28-9-5-6-19-37-28)33(43)39-35(18-20-36-22-35)34(44)38-26-14-10-23(11-15-26)12-17-30(41)42/h5-6,9-17,19,21,24,36H,2-4,7-8,18,20,22H2,1H3,(H,38,44)(H,39,43)(H,41,42)/b17-12+/t35-/m1/s1
InChIKeyHQDLJUHQBRDTEG-HHUBTXSTSA-N
XLogP5.49
TPSA125.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.71
LogP ≤ 55.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-[[(3R)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]pyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[(3R)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]pyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[(3R)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]pyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid (CID 54583704) is (E)-3-[4-[[(3R)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]pyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[(3R)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]pyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[(3R)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]pyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid is Cn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)N[C@]3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCNC3)cc21.
What is the InChIKey of (E)-3-[4-[[(3R)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]pyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is HQDLJUHQBRDTEG-HHUBTXSTSA-N. The full InChI is InChI=1S/C35H37N5O4/c1-40-29-21-25(13-16-27(29)31(24-7-3-2-4-8-24)32(40)28-9-5-6-19-37-28)33(43)39-35(18-20-36-22-35)34(44)38-26-14-10-23(11-15-26)12-17-30(41)42/h5-6,9-17,19,21,24,36H,2-4,7-8,18,20,22H2,1H3,(H,38,44)(H,39,43)(H,41,42)/b17-12+/t35-/m1/s1.
What are the key properties of (E)-3-[4-[[(3R)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]pyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[(3R)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]pyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 591.71 g/mol, XLogP of 5.49, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[(3R)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]pyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 54583704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).