CID 102530605

C49H38ClN3O8 — CID 102530605

IUPAC—
SMILESCOC(=O)C1=C(C(=O)OC)[C@@]2(O[C@H]3[C@@H]4C=C[C@H](N13)[C@]1(C(=O)N(Cc3ccccc3)c3ccccc31)[C@H]4C(=O)c1ccc(Cl)cc1)C(=O)N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C49H38ClN3O8/c1-59-44(55)40-41(45(56)60-2)53-38-26-25-33(43(53)61-49(40)35-18-10-12-20-37(35)52(47(49)58)28-30-15-7-4-8-16-30)39(42(54)31-21-23-32(50)24-22-31)48(38)34-17-9-11-19-36(34)51(46(48)57)27-29-13-5-3-6-14-29/h3-26,33,38-39,43H,27-28H2,1-2H3/t33-,38+,39-,43+,48+,49-/m1/s1
InChIKeyDSBWZFYVONUZAL-NFKDQCAMSA-N
MW832.31 g/mol
LogP6.89
Rot. Bonds8

About CID 102530605

CID 102530605 (PubChem CID 102530605) has the molecular formula C49H38ClN3O8 and a molecular weight of 832.31 g/mol.

Molecular Properties

Compound NameCID 102530605
PubChem CID102530605
Molecular FormulaC49H38ClN3O8
Molecular Weight832.31 g/mol
Exact Mass831.23
IUPAC Name—
SMILESCOC(=O)C1=C(C(=O)OC)[C@@]2(O[C@H]3[C@@H]4C=C[C@H](N13)[C@]1(C(=O)N(Cc3ccccc3)c3ccccc31)[C@H]4C(=O)c1ccc(Cl)cc1)C(=O)N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C49H38ClN3O8/c1-59-44(55)40-41(45(56)60-2)53-38-26-25-33(43(53)61-49(40)35-18-10-12-20-37(35)52(47(49)58)28-30-15-7-4-8-16-30)39(42(54)31-21-23-32(50)24-22-31)48(38)34-17-9-11-19-36(34)51(46(48)57)27-29-13-5-3-6-14-29/h3-26,33,38-39,43H,27-28H2,1-2H3/t33-,38+,39-,43+,48+,49-/m1/s1
InChIKeyDSBWZFYVONUZAL-NFKDQCAMSA-N
XLogP6.89
TPSA122.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.31
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze CID 102530605 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2R,3S)-2-benzoyl-1'-benzyl-5'-chloro-3-(4-methoxyphenyl)spiro[cyclopropane-1,3'-indole]-2'-one
CID 135027515
3-O-ethyl 1-O,2-O-dimethyl (3R,4R)-1'-benzyl-2'-oxospiro[3,4a-dihydrobenzo[f]quinolizine-4,3'-indole]-1,2,3-tricarboxylate
CID 102219896
1-benzyl-3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]-3-hydroxyindol-2-one
CID 2976468
1-benzyl-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-chloro-3-hydroxyindol-2-one
CID 15999842
tetramethyl 1-benzyl-1'-(4-tert-butylphenyl)-2-oxospiro[indole-3,6'-pyridine]-2',3',4',5'-tetracarboxylate
CID 102337382
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
1-[(3-chlorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 45259060
1-[(3-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one
CID 66523103
1-benzyl-5-chloro-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 3306555
(3S)-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one
CID 1216198
(3R)-1-[(3-chlorophenyl)methyl]-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 95244675
(3S)-1-benzyl-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 7357342

Frequently Asked Questions

What is the IUPAC name of CID 102530605?
The IUPAC name of CID 102530605 (CID 102530605) is not available.
What is the SMILES notation for CID 102530605?
The canonical SMILES for CID 102530605 is COC(=O)C1=C(C(=O)OC)[C@@]2(O[C@H]3[C@@H]4C=C[C@H](N13)[C@]1(C(=O)N(Cc3ccccc3)c3ccccc31)[C@H]4C(=O)c1ccc(Cl)cc1)C(=O)N(Cc1ccccc1)c1ccccc12.
What is the InChIKey of CID 102530605?
The InChIKey is DSBWZFYVONUZAL-NFKDQCAMSA-N. The full InChI is InChI=1S/C49H38ClN3O8/c1-59-44(55)40-41(45(56)60-2)53-38-26-25-33(43(53)61-49(40)35-18-10-12-20-37(35)52(47(49)58)28-30-15-7-4-8-16-30)39(42(54)31-21-23-32(50)24-22-31)48(38)34-17-9-11-19-36(34)51(46(48)57)27-29-13-5-3-6-14-29/h3-26,33,38-39,43H,27-28H2,1-2H3/t33-,38+,39-,43+,48+,49-/m1/s1.
What are the key properties of CID 102530605?
CID 102530605 has a molecular weight of 832.31 g/mol, XLogP of 6.89, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102530605 is sourced from PubChem (CID 102530605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).