CID 162408532

C38H34Cl2N4O2 — CID 162408532

IUPAC—
SMILESO=C1N(Cc2ccccc2)c2ccc(Cl)cc2[C@@]12N1CCCC1C1CCCN1[C@]21C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21
InChIInChI=1S/C38H34Cl2N4O2/c39-27-15-17-31-29(21-27)37(35(45)41(31)23-25-9-3-1-4-10-25)38(44-20-8-14-34(44)33-13-7-19-43(33)37)30-22-28(40)16-18-32(30)42(36(38)46)24-26-11-5-2-6-12-26/h1-6,9-12,15-18,21-22,33-34H,7-8,13-14,19-20,23-24H2/t33?,34?,37-,38-/m1/s1
InChIKeyQHFTVMYFZCOUCA-UCEDFGLBSA-N
MW649.62 g/mol
LogP7.12
Rot. Bonds4

About CID 162408532

CID 162408532 (PubChem CID 162408532) has the molecular formula C38H34Cl2N4O2 and a molecular weight of 649.62 g/mol.

Molecular Properties

Compound NameCID 162408532
PubChem CID162408532
Molecular FormulaC38H34Cl2N4O2
Molecular Weight649.62 g/mol
Exact Mass648.21
IUPAC Name—
SMILESO=C1N(Cc2ccccc2)c2ccc(Cl)cc2[C@@]12N1CCCC1C1CCCN1[C@]21C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21
InChIInChI=1S/C38H34Cl2N4O2/c39-27-15-17-31-29(21-27)37(35(45)41(31)23-25-9-3-1-4-10-25)38(44-20-8-14-34(44)33-13-7-19-43(33)37)30-22-28(40)16-18-32(30)42(36(38)46)24-26-11-5-2-6-12-26/h1-6,9-12,15-18,21-22,33-34H,7-8,13-14,19-20,23-24H2/t33?,34?,37-,38-/m1/s1
InChIKeyQHFTVMYFZCOUCA-UCEDFGLBSA-N
XLogP7.12
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.62
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,9S,10R,15S)-1'-benzyl-5'-chloro-8,8-dioxospiro[8λ6-thia-14-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-triene-15,3'-indole]-2'-one
CID 139218176
methyl (1R,2R,3R,8S)-1'-benzyl-5'-chloro-3-(2-methoxy-2-oxoethyl)-1-(4-methylbenzoyl)-2'-oxospiro[5,6,7,8-tetrahydro-1H-pyrrolizine-2,3'-indole]-3-carboxylate
CID 122376244
(3aS,4S,8aS,8bS)-1'-benzyl-2-(4-chlorophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
CID 124771144
1-benzyl-5-chloro-3-hydroxy-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)indol-2-one
CID 66522994
(3R)-1-benzyl-5-chloro-3-hydroxy-3-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]indol-2-one
CID 95731462
1-benzyl-5-chloro-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 4065671
1-benzyl-5-chloro-3-hydroxy-3-[2-(4-methylphenyl)ethynyl]indol-2-one
CID 102365931
(3R)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]indol-2-one
CID 40874961
(3S)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one
CID 40874914
2-chloro-5-[[(1R,2S)-2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
CID 53246913
4-[[3-amino-5-chloro-3-(2-chlorophenyl)-2-oxoindol-1-yl]methyl]benzoic acid
CID 19076613
(1R,2R,3S)-2-benzoyl-1'-benzyl-5'-chloro-3-(4-methoxyphenyl)spiro[cyclopropane-1,3'-indole]-2'-one
CID 135027515

Frequently Asked Questions

What is the IUPAC name of CID 162408532?
The IUPAC name of CID 162408532 (CID 162408532) is not available.
What is the SMILES notation for CID 162408532?
The canonical SMILES for CID 162408532 is O=C1N(Cc2ccccc2)c2ccc(Cl)cc2[C@@]12N1CCCC1C1CCCN1[C@]21C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21.
What is the InChIKey of CID 162408532?
The InChIKey is QHFTVMYFZCOUCA-UCEDFGLBSA-N. The full InChI is InChI=1S/C38H34Cl2N4O2/c39-27-15-17-31-29(21-27)37(35(45)41(31)23-25-9-3-1-4-10-25)38(44-20-8-14-34(44)33-13-7-19-43(33)37)30-22-28(40)16-18-32(30)42(36(38)46)24-26-11-5-2-6-12-26/h1-6,9-12,15-18,21-22,33-34H,7-8,13-14,19-20,23-24H2/t33?,34?,37-,38-/m1/s1.
What are the key properties of CID 162408532?
CID 162408532 has a molecular weight of 649.62 g/mol, XLogP of 7.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162408532 is sourced from PubChem (CID 162408532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).