(5S)-5-[1-[(2-chlorophenyl)methyl]indol-3-yl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one

C34H29ClN2O — CID 7869922

IUPAC(5S)-5-[1-[(2-chlorophenyl)methyl]indol-3-yl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
SMILESCC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1cn(Cc2ccccc2Cl)c2ccccc12
InChIInChI=1S/C34H29ClN2O/c1-34(2)17-25-31-23-11-5-3-9-21(23)15-16-28(31)36-33(32(25)30(38)18-34)26-20-37(29-14-8-6-12-24(26)29)19-22-10-4-7-13-27(22)35/h3-16,20,33,36H,17-19H2,1-2H3/t33-/m0/s1
InChIKeyYLFAPWMCPIATAD-XIFFEERXSA-N
MW517.07 g/mol
LogP8.81
Rot. Bonds3

About (5S)-5-[1-[(2-chlorophenyl)methyl]indol-3-yl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one

(5S)-5-[1-[(2-chlorophenyl)methyl]indol-3-yl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (PubChem CID 7869922) has the molecular formula C34H29ClN2O and a molecular weight of 517.07 g/mol. Its IUPAC name is (5S)-5-[1-[(2-chlorophenyl)methyl]indol-3-yl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.

Molecular Properties

Compound Name(5S)-5-[1-[(2-chlorophenyl)methyl]indol-3-yl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
PubChem CID7869922
Molecular FormulaC34H29ClN2O
Molecular Weight517.07 g/mol
Exact Mass516.20
IUPAC Name(5S)-5-[1-[(2-chlorophenyl)methyl]indol-3-yl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
SMILESCC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1cn(Cc2ccccc2Cl)c2ccccc12
InChIInChI=1S/C34H29ClN2O/c1-34(2)17-25-31-23-11-5-3-9-21(23)15-16-28(31)36-33(32(25)30(38)18-34)26-20-37(29-14-8-6-12-24(26)29)19-22-10-4-7-13-27(22)35/h3-16,20,33,36H,17-19H2,1-2H3/t33-/m0/s1
InChIKeyYLFAPWMCPIATAD-XIFFEERXSA-N
XLogP8.81
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.07
LogP ≤ 58.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5S)-2,2-dimethyl-5-(2-methylphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 1235269
5-[4-[4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)phenyl]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 3378842
(5S)-2,2-dimethyl-5-(4-methylphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 1271653
(5R)-2,2-dimethyl-5-thiophen-2-yl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 1043521
(5R)-5-(6-chloro-4H-1,3-benzodioxin-8-yl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 92517215
5-(3-chloro-4,5-dihydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 66695495
(5S)-5-(2,3-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 1049968
(5S)-5-(3-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 1068632
2,2-dimethyl-5-(5-methylfuran-2-yl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 3107511
(5S)-2,2-dimethyl-5-(5-methylfuran-2-yl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 1016486
(5R)-2,2-dimethyl-5-[4-(trifluoromethyl)phenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 97037881
(5S)-5-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 7869920

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[1-[(2-chlorophenyl)methyl]indol-3-yl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The IUPAC name of (5S)-5-[1-[(2-chlorophenyl)methyl]indol-3-yl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (CID 7869922) is (5S)-5-[1-[(2-chlorophenyl)methyl]indol-3-yl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.
What is the SMILES notation for (5S)-5-[1-[(2-chlorophenyl)methyl]indol-3-yl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The canonical SMILES for (5S)-5-[1-[(2-chlorophenyl)methyl]indol-3-yl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1cn(Cc2ccccc2Cl)c2ccccc12.
What is the InChIKey of (5S)-5-[1-[(2-chlorophenyl)methyl]indol-3-yl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The InChIKey is YLFAPWMCPIATAD-XIFFEERXSA-N. The full InChI is InChI=1S/C34H29ClN2O/c1-34(2)17-25-31-23-11-5-3-9-21(23)15-16-28(31)36-33(32(25)30(38)18-34)26-20-37(29-14-8-6-12-24(26)29)19-22-10-4-7-13-27(22)35/h3-16,20,33,36H,17-19H2,1-2H3/t33-/m0/s1.
What are the key properties of (5S)-5-[1-[(2-chlorophenyl)methyl]indol-3-yl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
(5S)-5-[1-[(2-chlorophenyl)methyl]indol-3-yl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one has a molecular weight of 517.07 g/mol, XLogP of 8.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[1-[(2-chlorophenyl)methyl]indol-3-yl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is sourced from PubChem (CID 7869922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).