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6-[1-[(2S)-1-(4-fluorobenzoyl)pyrrolidine-2-carbonyl]-3,6-dihydro-2H-pyridin-5-yl]-N,N-dimethyl-1H-indole-2-carboxamide

C28H29FN4O3 — CID 177172057

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-[1-[(2S)-1-(4-fluorobenzoyl)pyrrolidine-2-carbonyl]-3,6-dihydro-2H-pyridin-5-yl]-N,N-dimethyl-1H-indole-2-carboxamide
SMILESCN(C)C(=O)c1cc2ccc(C3=CCCN(C(=O)[C@@H]4CCCN4C(=O)c4ccc(F)cc4)C3)cc2[nH]1
InChIInChI=1S/C28H29FN4O3/c1-31(2)27(35)24-16-20-8-7-19(15-23(20)30-24)21-5-3-13-32(17-21)28(36)25-6-4-14-33(25)26(34)18-9-11-22(29)12-10-18/h5,7-12,15-16,25,30H,3-4,6,13-14,17H2,1-2H3/t25-/m0/s1
InChIKeyBMTQVUHHUCMEFO-VWLOTQADSA-N
MW488.56 g/mol
LogP3.93
Rot. Bonds4

About 6-[1-[(2S)-1-(4-fluorobenzoyl)pyrrolidine-2-carbonyl]-3,6-dihydro-2H-pyridin-5-yl]-N,N-dimethyl-1H-indole-2-carboxamide

6-[1-[(2S)-1-(4-fluorobenzoyl)pyrrolidine-2-carbonyl]-3,6-dihydro-2H-pyridin-5-yl]-N,N-dimethyl-1H-indole-2-carboxamide (PubChem CID 177172057) has the molecular formula C28H29FN4O3 and a molecular weight of 488.56 g/mol. Its IUPAC name is 6-[1-[(2S)-1-(4-fluorobenzoyl)pyrrolidine-2-carbonyl]-3,6-dihydro-2H-pyridin-5-yl]-N,N-dimethyl-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-[1-[(2S)-1-(4-fluorobenzoyl)pyrrolidine-2-carbonyl]-3,6-dihydro-2H-pyridin-5-yl]-N,N-dimethyl-1H-indole-2-carboxamide
PubChem CID177172057
Molecular FormulaC28H29FN4O3
Molecular Weight488.56 g/mol
Exact Mass488.22
IUPAC Name6-[1-[(2S)-1-(4-fluorobenzoyl)pyrrolidine-2-carbonyl]-3,6-dihydro-2H-pyridin-5-yl]-N,N-dimethyl-1H-indole-2-carboxamide
SMILESCN(C)C(=O)c1cc2ccc(C3=CCCN(C(=O)[C@@H]4CCCN4C(=O)c4ccc(F)cc4)C3)cc2[nH]1
InChIInChI=1S/C28H29FN4O3/c1-31(2)27(35)24-16-20-8-7-19(15-23(20)30-24)21-5-3-13-32(17-21)28(36)25-6-4-14-33(25)26(34)18-9-11-22(29)12-10-18/h5,7-12,15-16,25,30H,3-4,6,13-14,17H2,1-2H3/t25-/m0/s1
InChIKeyBMTQVUHHUCMEFO-VWLOTQADSA-N
XLogP3.93
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[(2S)-1-(4-fluorobenzoyl)pyrrolidine-2-carbonyl]-3,6-dihydro-2H-pyridin-5-yl]-N,N-dimethyl-1H-indole-2-carboxamide?
The IUPAC name of 6-[1-[(2S)-1-(4-fluorobenzoyl)pyrrolidine-2-carbonyl]-3,6-dihydro-2H-pyridin-5-yl]-N,N-dimethyl-1H-indole-2-carboxamide (CID 177172057) is 6-[1-[(2S)-1-(4-fluorobenzoyl)pyrrolidine-2-carbonyl]-3,6-dihydro-2H-pyridin-5-yl]-N,N-dimethyl-1H-indole-2-carboxamide.
What is the SMILES notation for 6-[1-[(2S)-1-(4-fluorobenzoyl)pyrrolidine-2-carbonyl]-3,6-dihydro-2H-pyridin-5-yl]-N,N-dimethyl-1H-indole-2-carboxamide?
The canonical SMILES for 6-[1-[(2S)-1-(4-fluorobenzoyl)pyrrolidine-2-carbonyl]-3,6-dihydro-2H-pyridin-5-yl]-N,N-dimethyl-1H-indole-2-carboxamide is CN(C)C(=O)c1cc2ccc(C3=CCCN(C(=O)[C@@H]4CCCN4C(=O)c4ccc(F)cc4)C3)cc2[nH]1.
What is the InChIKey of 6-[1-[(2S)-1-(4-fluorobenzoyl)pyrrolidine-2-carbonyl]-3,6-dihydro-2H-pyridin-5-yl]-N,N-dimethyl-1H-indole-2-carboxamide?
The InChIKey is BMTQVUHHUCMEFO-VWLOTQADSA-N. The full InChI is InChI=1S/C28H29FN4O3/c1-31(2)27(35)24-16-20-8-7-19(15-23(20)30-24)21-5-3-13-32(17-21)28(36)25-6-4-14-33(25)26(34)18-9-11-22(29)12-10-18/h5,7-12,15-16,25,30H,3-4,6,13-14,17H2,1-2H3/t25-/m0/s1.
What are the key properties of 6-[1-[(2S)-1-(4-fluorobenzoyl)pyrrolidine-2-carbonyl]-3,6-dihydro-2H-pyridin-5-yl]-N,N-dimethyl-1H-indole-2-carboxamide?
6-[1-[(2S)-1-(4-fluorobenzoyl)pyrrolidine-2-carbonyl]-3,6-dihydro-2H-pyridin-5-yl]-N,N-dimethyl-1H-indole-2-carboxamide has a molecular weight of 488.56 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(2S)-1-(4-fluorobenzoyl)pyrrolidine-2-carbonyl]-3,6-dihydro-2H-pyridin-5-yl]-N,N-dimethyl-1H-indole-2-carboxamide is sourced from PubChem (CID 177172057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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