(15S,19S)-17-[(Z)-[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C35H25Cl2N3O2 — CID 124533632

IUPAC(15S,19S)-17-[(Z)-[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCc1c(/C=N\N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c2ccccc2n1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C35H25Cl2N3O2/c1-19-26(21-8-6-7-13-29(21)39(19)18-20-14-15-27(36)28(37)16-20)17-38-40-34(41)32-30-22-9-2-3-10-23(22)31(33(32)35(40)42)25-12-5-4-11-24(25)30/h2-17,30-33H,18H2,1H3/b38-17-/t30?,31?,32-,33-/m0/s1
InChIKeyRYWMBVPCLQJMJL-HUQVUZATSA-N
MW590.51 g/mol
LogP7.53
Rot. Bonds4

About (15S,19S)-17-[(Z)-[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

(15S,19S)-17-[(Z)-[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 124533632) has the molecular formula C35H25Cl2N3O2 and a molecular weight of 590.51 g/mol. Its IUPAC name is (15S,19S)-17-[(Z)-[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name(15S,19S)-17-[(Z)-[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID124533632
Molecular FormulaC35H25Cl2N3O2
Molecular Weight590.51 g/mol
Exact Mass589.13
IUPAC Name(15S,19S)-17-[(Z)-[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCc1c(/C=N\N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c2ccccc2n1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C35H25Cl2N3O2/c1-19-26(21-8-6-7-13-29(21)39(19)18-20-14-15-27(36)28(37)16-20)17-38-40-34(41)32-30-22-9-2-3-10-23(22)31(33(32)35(40)42)25-12-5-4-11-24(25)30/h2-17,30-33H,18H2,1H3/b38-17-/t30?,31?,32-,33-/m0/s1
InChIKeyRYWMBVPCLQJMJL-HUQVUZATSA-N
XLogP7.53
TPSA54.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.51
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (15S,19S)-17-[(Z)-[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione with MolForge

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Related Compounds

1-[(3,4-dichlorophenyl)methyl]-2-methylindole-3-carbaldehyde
CID 879291
4-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3936521
4-[[3-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid
CID 126413821
N-[(Z)-[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4-ethylphenyl)acetamide
CID 126366917
4-chloro-N-[(Z)-[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]benzamide
CID 126376160
(1R,2S,6R,7R)-4-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124920533
(1S,2R,6S,7R)-4-[(Z)-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 51689577
4-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3945664
N-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 4033495
N-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4-nitrophenyl)acetamide
CID 3388547
(15S,19R)-17-[(Z)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 124558969
17-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 3471568

Frequently Asked Questions

What is the IUPAC name of (15S,19S)-17-[(Z)-[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The IUPAC name of (15S,19S)-17-[(Z)-[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 124533632) is (15S,19S)-17-[(Z)-[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for (15S,19S)-17-[(Z)-[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The canonical SMILES for (15S,19S)-17-[(Z)-[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is Cc1c(/C=N\N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c2ccccc2n1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (15S,19S)-17-[(Z)-[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The InChIKey is RYWMBVPCLQJMJL-HUQVUZATSA-N. The full InChI is InChI=1S/C35H25Cl2N3O2/c1-19-26(21-8-6-7-13-29(21)39(19)18-20-14-15-27(36)28(37)16-20)17-38-40-34(41)32-30-22-9-2-3-10-23(22)31(33(32)35(40)42)25-12-5-4-11-24(25)30/h2-17,30-33H,18H2,1H3/b38-17-/t30?,31?,32-,33-/m0/s1.
What are the key properties of (15S,19S)-17-[(Z)-[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
(15S,19S)-17-[(Z)-[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 590.51 g/mol, XLogP of 7.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,19S)-17-[(Z)-[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 124533632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).