1-[1-[(4-chloro-5-methylcyclohexa-1,3-dien-1-yl)methyl]indole-2-carbonyl]-N-(2,3-dihydrofuro[2,3-c]pyridin-3-ylmethyl)piperidine-4-carboxamide

C31H33ClN4O3 — CID 123668406

IUPAC1-[1-[(4-chloro-5-methylcyclohexa-1,3-dien-1-yl)methyl]indole-2-carbonyl]-N-(2,3-dihydrofuro[2,3-c]pyridin-3-ylmethyl)piperidine-4-carboxamide
SMILESCC1CC(Cn2c(C(=O)N3CCC(C(=O)NCC4COc5cnccc54)CC3)cc3ccccc32)=CC=C1Cl
InChIInChI=1S/C31H33ClN4O3/c1-20-14-21(6-7-26(20)32)18-36-27-5-3-2-4-23(27)15-28(36)31(38)35-12-9-22(10-13-35)30(37)34-16-24-19-39-29-17-33-11-8-25(24)29/h2-8,11,15,17,20,22,24H,9-10,12-14,16,18-19H2,1H3,(H,34,37)
InChIKeyUXMLMSMCASFGBA-UHFFFAOYSA-N
MW545.08 g/mol
LogP5.27
Rot. Bonds6

About 1-[1-[(4-chloro-5-methylcyclohexa-1,3-dien-1-yl)methyl]indole-2-carbonyl]-N-(2,3-dihydrofuro[2,3-c]pyridin-3-ylmethyl)piperidine-4-carboxamide

1-[1-[(4-chloro-5-methylcyclohexa-1,3-dien-1-yl)methyl]indole-2-carbonyl]-N-(2,3-dihydrofuro[2,3-c]pyridin-3-ylmethyl)piperidine-4-carboxamide (PubChem CID 123668406) has the molecular formula C31H33ClN4O3 and a molecular weight of 545.08 g/mol. Its IUPAC name is 1-[1-[(4-chloro-5-methylcyclohexa-1,3-dien-1-yl)methyl]indole-2-carbonyl]-N-(2,3-dihydrofuro[2,3-c]pyridin-3-ylmethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[1-[(4-chloro-5-methylcyclohexa-1,3-dien-1-yl)methyl]indole-2-carbonyl]-N-(2,3-dihydrofuro[2,3-c]pyridin-3-ylmethyl)piperidine-4-carboxamide
PubChem CID123668406
Molecular FormulaC31H33ClN4O3
Molecular Weight545.08 g/mol
Exact Mass544.22
IUPAC Name1-[1-[(4-chloro-5-methylcyclohexa-1,3-dien-1-yl)methyl]indole-2-carbonyl]-N-(2,3-dihydrofuro[2,3-c]pyridin-3-ylmethyl)piperidine-4-carboxamide
SMILESCC1CC(Cn2c(C(=O)N3CCC(C(=O)NCC4COc5cnccc54)CC3)cc3ccccc32)=CC=C1Cl
InChIInChI=1S/C31H33ClN4O3/c1-20-14-21(6-7-26(20)32)18-36-27-5-3-2-4-23(27)15-28(36)31(38)35-12-9-22(10-13-35)30(37)34-16-24-19-39-29-17-33-11-8-25(24)29/h2-8,11,15,17,20,22,24H,9-10,12-14,16,18-19H2,1H3,(H,34,37)
InChIKeyUXMLMSMCASFGBA-UHFFFAOYSA-N
XLogP5.27
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.08
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[1-[(4-chloro-5-methylcyclohexa-1,3-dien-1-yl)methyl]indole-2-carbonyl]-N-(2,3-dihydrofuro[2,3-c]pyridin-3-ylmethyl)piperidine-4-carboxamide with MolForge

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Related Compounds

1H-indol-2-yl-[4-(3-isopropoxy-2-pyridyl)piperazin-1-yl]methanone
CID 468307
[4-(3-ethoxy-2-pyridyl)piperazin-1-yl]-(1H-indol-2-yl)methanone
CID 468309
N-Furan-2-ylmethyl-2-(3-propionyl-indol-1-yl)-acetamide
CID 955329
8-(1-isopropylpiperidin-4-yloxy)-2-(pyridin-2-ylmethyl)-3,4-dihydropyrazino[1,2-a]indol-1(2H)-one
CID 16678618
8-(1-isopropylpiperidin-4-yloxy)-2-(pyridin-3-ylmethyl)-3,4-dihydropyrazino[1,2-a]indol-1(2H)-one
CID 16678619
8-(1-isopropylpiperidin-4-yloxy)-2-(pyridin-4-ylmethyl)-3,4-dihydropyrazino[1,2-a]indol-1(2H)-one
CID 16678620
N-(6-(2-methylpyridin-3-yloxy)pyridin-3-yl)-1H-indole-2-carboxamide
CID 44251315
N-(6-(2-methylpyridin-3-yloxy)pyridin-3-yl)-1H-indole-3-carboxamide
CID 44251316
1-methyl-N-(6-(2-methylpyridin-3-yloxy)pyridin-3-yl)-1H-indole-3-carboxamide
CID 44251384
2-[3-(3-chlorophenyl)-7-[(1-methylpiperidin-3-yl)methoxy]-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide
CID 44467634
2-[7-[3-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propoxy]-3-(3-chlorophenyl)-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide
CID 44468053
2-[7-[3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propoxy]-3-(3-chlorophenyl)-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide
CID 44468118

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chloro-5-methylcyclohexa-1,3-dien-1-yl)methyl]indole-2-carbonyl]-N-(2,3-dihydrofuro[2,3-c]pyridin-3-ylmethyl)piperidine-4-carboxamide?
The IUPAC name of 1-[1-[(4-chloro-5-methylcyclohexa-1,3-dien-1-yl)methyl]indole-2-carbonyl]-N-(2,3-dihydrofuro[2,3-c]pyridin-3-ylmethyl)piperidine-4-carboxamide (CID 123668406) is 1-[1-[(4-chloro-5-methylcyclohexa-1,3-dien-1-yl)methyl]indole-2-carbonyl]-N-(2,3-dihydrofuro[2,3-c]pyridin-3-ylmethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[1-[(4-chloro-5-methylcyclohexa-1,3-dien-1-yl)methyl]indole-2-carbonyl]-N-(2,3-dihydrofuro[2,3-c]pyridin-3-ylmethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[1-[(4-chloro-5-methylcyclohexa-1,3-dien-1-yl)methyl]indole-2-carbonyl]-N-(2,3-dihydrofuro[2,3-c]pyridin-3-ylmethyl)piperidine-4-carboxamide is CC1CC(Cn2c(C(=O)N3CCC(C(=O)NCC4COc5cnccc54)CC3)cc3ccccc32)=CC=C1Cl.
What is the InChIKey of 1-[1-[(4-chloro-5-methylcyclohexa-1,3-dien-1-yl)methyl]indole-2-carbonyl]-N-(2,3-dihydrofuro[2,3-c]pyridin-3-ylmethyl)piperidine-4-carboxamide?
The InChIKey is UXMLMSMCASFGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN4O3/c1-20-14-21(6-7-26(20)32)18-36-27-5-3-2-4-23(27)15-28(36)31(38)35-12-9-22(10-13-35)30(37)34-16-24-19-39-29-17-33-11-8-25(24)29/h2-8,11,15,17,20,22,24H,9-10,12-14,16,18-19H2,1H3,(H,34,37).
What are the key properties of 1-[1-[(4-chloro-5-methylcyclohexa-1,3-dien-1-yl)methyl]indole-2-carbonyl]-N-(2,3-dihydrofuro[2,3-c]pyridin-3-ylmethyl)piperidine-4-carboxamide?
1-[1-[(4-chloro-5-methylcyclohexa-1,3-dien-1-yl)methyl]indole-2-carbonyl]-N-(2,3-dihydrofuro[2,3-c]pyridin-3-ylmethyl)piperidine-4-carboxamide has a molecular weight of 545.08 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chloro-5-methylcyclohexa-1,3-dien-1-yl)methyl]indole-2-carbonyl]-N-(2,3-dihydrofuro[2,3-c]pyridin-3-ylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 123668406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).