(3S)-N-ethyl-1-[(6R)-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide;(6R)-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid

C45H58N4O6 — CID 157452245

IUPAC(3S)-N-ethyl-1-[(6R)-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide;(6R)-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
SMILESCCNC(=O)[C@H]1CCN(C(=O)c2ccc3c(c2)c2c(n3C)CC[C@@H](C3CCOCC3)C2)C1.Cn1c2c(c3cc(C(=O)O)ccc31)C[C@H](C1CCOCC1)CC2
InChIInChI=1S/C26H35N3O3.C19H23NO3/c1-3-27-25(30)20-8-11-29(16-20)26(31)19-5-7-24-22(15-19)21-14-18(4-6-23(21)28(24)2)17-9-12-32-13-10-17;1-20-17-4-2-13(12-6-8-23-9-7-12)10-15(17)16-11-14(19(21)22)3-5-18(16)20/h5,7,15,17-18,20H,3-4,6,8-14,16H2,1-2H3,(H,27,30);3,5,11-13H,2,4,6-10H2,1H3,(H,21,22)/t18-,20+;13-/m11/s1
InChIKeyBSXXDPRQQOUPJS-ZKWLWRGBSA-N
MW750.98 g/mol
LogP6.72
Rot. Bonds6

About (3S)-N-ethyl-1-[(6R)-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide;(6R)-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid

(3S)-N-ethyl-1-[(6R)-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide;(6R)-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid (PubChem CID 157452245) has the molecular formula C45H58N4O6 and a molecular weight of 750.98 g/mol. Its IUPAC name is (3S)-N-ethyl-1-[(6R)-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide;(6R)-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-N-ethyl-1-[(6R)-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide;(6R)-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
PubChem CID157452245
Molecular FormulaC45H58N4O6
Molecular Weight750.98 g/mol
Exact Mass750.44
IUPAC Name(3S)-N-ethyl-1-[(6R)-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide;(6R)-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
SMILESCCNC(=O)[C@H]1CCN(C(=O)c2ccc3c(c2)c2c(n3C)CC[C@@H](C3CCOCC3)C2)C1.Cn1c2c(c3cc(C(=O)O)ccc31)C[C@H](C1CCOCC1)CC2
InChIInChI=1S/C26H35N3O3.C19H23NO3/c1-3-27-25(30)20-8-11-29(16-20)26(31)19-5-7-24-22(15-19)21-14-18(4-6-23(21)28(24)2)17-9-12-32-13-10-17;1-20-17-4-2-13(12-6-8-23-9-7-12)10-15(17)16-11-14(19(21)22)3-5-18(16)20/h5,7,15,17-18,20H,3-4,6,8-14,16H2,1-2H3,(H,27,30);3,5,11-13H,2,4,6-10H2,1H3,(H,21,22)/t18-,20+;13-/m11/s1
InChIKeyBSXXDPRQQOUPJS-ZKWLWRGBSA-N
XLogP6.72
TPSA115.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.98
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S)-N-ethyl-1-[(6R)-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide;(6R)-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-N-ethyl-1-[(6R)-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide;(6R)-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid?
The IUPAC name of (3S)-N-ethyl-1-[(6R)-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide;(6R)-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid (CID 157452245) is (3S)-N-ethyl-1-[(6R)-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide;(6R)-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid.
What is the SMILES notation for (3S)-N-ethyl-1-[(6R)-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide;(6R)-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid?
The canonical SMILES for (3S)-N-ethyl-1-[(6R)-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide;(6R)-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid is CCNC(=O)[C@H]1CCN(C(=O)c2ccc3c(c2)c2c(n3C)CC[C@@H](C3CCOCC3)C2)C1.Cn1c2c(c3cc(C(=O)O)ccc31)C[C@H](C1CCOCC1)CC2.
What is the InChIKey of (3S)-N-ethyl-1-[(6R)-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide;(6R)-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid?
The InChIKey is BSXXDPRQQOUPJS-ZKWLWRGBSA-N. The full InChI is InChI=1S/C26H35N3O3.C19H23NO3/c1-3-27-25(30)20-8-11-29(16-20)26(31)19-5-7-24-22(15-19)21-14-18(4-6-23(21)28(24)2)17-9-12-32-13-10-17;1-20-17-4-2-13(12-6-8-23-9-7-12)10-15(17)16-11-14(19(21)22)3-5-18(16)20/h5,7,15,17-18,20H,3-4,6,8-14,16H2,1-2H3,(H,27,30);3,5,11-13H,2,4,6-10H2,1H3,(H,21,22)/t18-,20+;13-/m11/s1.
What are the key properties of (3S)-N-ethyl-1-[(6R)-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide;(6R)-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid?
(3S)-N-ethyl-1-[(6R)-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide;(6R)-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid has a molecular weight of 750.98 g/mol, XLogP of 6.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-ethyl-1-[(6R)-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide;(6R)-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid is sourced from PubChem (CID 157452245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).