CID 139189881

C35H32N2O4 — CID 139189881

IUPAC—
SMILESO.O=C1C(=O)[C@]2(CC[C@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@@H]2c2ccccc2)CN1Cc1ccccc1
InChIInChI=1S/C35H30N2O3.H2O/c38-31-32(39)36(22-25-12-4-1-5-13-25)24-34(31)20-21-35(30(34)27-16-8-3-9-17-27)28-18-10-11-19-29(28)37(33(35)40)23-26-14-6-2-7-15-26;/h1-19,30H,20-24H2;1H2/t30-,34-,35-;/m1./s1
InChIKeyGDRYPMYGKVLPKB-VCMGWZQJSA-N
MW544.65 g/mol
LogP4.82
Rot. Bonds5

About CID 139189881

CID 139189881 (PubChem CID 139189881) has the molecular formula C35H32N2O4 and a molecular weight of 544.65 g/mol.

Molecular Properties

Compound NameCID 139189881
PubChem CID139189881
Molecular FormulaC35H32N2O4
Molecular Weight544.65 g/mol
Exact Mass544.24
IUPAC Name—
SMILESO.O=C1C(=O)[C@]2(CC[C@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@@H]2c2ccccc2)CN1Cc1ccccc1
InChIInChI=1S/C35H30N2O3.H2O/c38-31-32(39)36(22-25-12-4-1-5-13-25)24-34(31)20-21-35(30(34)27-16-8-3-9-17-27)28-18-10-11-19-29(28)37(33(35)40)23-26-14-6-2-7-15-26;/h1-19,30H,20-24H2;1H2/t30-,34-,35-;/m1./s1
InChIKeyGDRYPMYGKVLPKB-VCMGWZQJSA-N
XLogP4.82
TPSA89.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.65
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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(2'R,3S)-1-benzyl-1'-(4-methylphenyl)sulfonyl-2'-phenylspiro[indole-3,3'-pyrrolidine]-2-one
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1'-benzylspiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 7036178
(1S,2R)-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclopropane-2,3'-indole]-1-carbonitrile
CID 102289299
CID 164679343
CID 164679343
1''-benzyldispiro[cyclopentane-1,2'-pyrrolidine-3',3''-indol]-2''(1''H)-one
CID 3758975
1''-benzyldispiro[cyclohexane-1,2'-pyrrolidine-3',3''-indol]-2''(1''H)-one
CID 3746451
(2'R,3S)-1-benzyl-2'-(4-bromophenyl)-1'-(4-methylphenyl)sulfonylspiro[indole-3,3'-pyrrolidine]-2-one
CID 101007365
(2'R,3S)-1-benzyl-1'-(4-methylphenyl)sulfonyl-2'-[(E)-2-phenylethenyl]spiro[indole-3,3'-pyrrolidine]-2-one
CID 101007371
4-[[2-(4-fluorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
CID 67234010
N-[(1R,2S,6R)-1'-benzyl-2'-oxo-6-phenylmethoxyspiro[cyclohexane-2,3'-indole]-1-yl]-2-methylpropanamide
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(2R)-1'-benzyl-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1-dicarbonitrile
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Frequently Asked Questions

What is the IUPAC name of CID 139189881?
The IUPAC name of CID 139189881 (CID 139189881) is not available.
What is the SMILES notation for CID 139189881?
The canonical SMILES for CID 139189881 is O.O=C1C(=O)[C@]2(CC[C@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@@H]2c2ccccc2)CN1Cc1ccccc1.
What is the InChIKey of CID 139189881?
The InChIKey is GDRYPMYGKVLPKB-VCMGWZQJSA-N. The full InChI is InChI=1S/C35H30N2O3.H2O/c38-31-32(39)36(22-25-12-4-1-5-13-25)24-34(31)20-21-35(30(34)27-16-8-3-9-17-27)28-18-10-11-19-29(28)37(33(35)40)23-26-14-6-2-7-15-26;/h1-19,30H,20-24H2;1H2/t30-,34-,35-;/m1./s1.
What are the key properties of CID 139189881?
CID 139189881 has a molecular weight of 544.65 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139189881 is sourced from PubChem (CID 139189881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).