(4aS)-4-(3H-indole-6-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8-carboxamide

C23H23N3O2 — CID 58294613

IUPAC(4aS)-4-(3H-indole-6-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8-carboxamide
SMILESNC(=O)c1ccc2c(c1)CC[C@H]1C2CCCN1C(=O)c1ccc2c(c1)N=CC2
InChIInChI=1S/C23H23N3O2/c24-22(27)16-5-7-18-15(12-16)6-8-21-19(18)2-1-11-26(21)23(28)17-4-3-14-9-10-25-20(14)13-17/h3-5,7,10,12-13,19,21H,1-2,6,8-9,11H2,(H2,24,27)/t19?,21-/m0/s1
InChIKeyPCMBJZJEXBDIDN-QWAKEFERSA-N
MW373.46 g/mol
LogP3.38
Rot. Bonds2

About (4aS)-4-(3H-indole-6-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8-carboxamide

(4aS)-4-(3H-indole-6-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8-carboxamide (PubChem CID 58294613) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is (4aS)-4-(3H-indole-6-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8-carboxamide.

Molecular Properties

Compound Name(4aS)-4-(3H-indole-6-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8-carboxamide
PubChem CID58294613
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC Name(4aS)-4-(3H-indole-6-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8-carboxamide
SMILESNC(=O)c1ccc2c(c1)CC[C@H]1C2CCCN1C(=O)c1ccc2c(c1)N=CC2
InChIInChI=1S/C23H23N3O2/c24-22(27)16-5-7-18-15(12-16)6-8-21-19(18)2-1-11-26(21)23(28)17-4-3-14-9-10-25-20(14)13-17/h3-5,7,10,12-13,19,21H,1-2,6,8-9,11H2,(H2,24,27)/t19?,21-/m0/s1
InChIKeyPCMBJZJEXBDIDN-QWAKEFERSA-N
XLogP3.38
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS)-4-(3H-indole-6-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8-carboxamide with MolForge

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Related Compounds

[(4aR)-8-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-indol-6-yl)methanone
CID 58294403
[(4aR,9aS)-6-hydroxy-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-indol-6-yl)methanone
CID 58294515
[(4aR,9aS)-6-(1-methylpyrazol-4-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-indol-6-yl)methanone
CID 58294495
2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl-(4-aminophenyl)methanone
CID 67224597
[(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(4-aminophenyl)methanone
CID 67224595
[(4aR,9aS)-6-methoxy-5-methyl-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-indol-6-yl)methanone
CID 58294482
[(4aS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(4-amino-3-chlorophenyl)methanone
CID 58294602
[(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(1,2-dihydroquinoxalin-6-yl)methanone
CID 141297422
1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carboxamide
CID 67224212
[(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(2H-benzotriazol-5-yl)methanone
CID 67969110
[(4aS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 58294448
[(4aS,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone
CID 52933602

Frequently Asked Questions

What is the IUPAC name of (4aS)-4-(3H-indole-6-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8-carboxamide?
The IUPAC name of (4aS)-4-(3H-indole-6-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8-carboxamide (CID 58294613) is (4aS)-4-(3H-indole-6-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8-carboxamide.
What is the SMILES notation for (4aS)-4-(3H-indole-6-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8-carboxamide?
The canonical SMILES for (4aS)-4-(3H-indole-6-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8-carboxamide is NC(=O)c1ccc2c(c1)CC[C@H]1C2CCCN1C(=O)c1ccc2c(c1)N=CC2.
What is the InChIKey of (4aS)-4-(3H-indole-6-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8-carboxamide?
The InChIKey is PCMBJZJEXBDIDN-QWAKEFERSA-N. The full InChI is InChI=1S/C23H23N3O2/c24-22(27)16-5-7-18-15(12-16)6-8-21-19(18)2-1-11-26(21)23(28)17-4-3-14-9-10-25-20(14)13-17/h3-5,7,10,12-13,19,21H,1-2,6,8-9,11H2,(H2,24,27)/t19?,21-/m0/s1.
What are the key properties of (4aS)-4-(3H-indole-6-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8-carboxamide?
(4aS)-4-(3H-indole-6-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8-carboxamide has a molecular weight of 373.46 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-4-(3H-indole-6-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8-carboxamide is sourced from PubChem (CID 58294613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).