5-chloro-1-methyl-N'-[4-methyl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]pentanoyl]indole-2-carbohydrazide

C38H34ClN5O3 — CID 3476754

IUPAC5-chloro-1-methyl-N'-[4-methyl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]pentanoyl]indole-2-carbohydrazide
SMILESCC(C)CC(C(=O)NNC(=O)c1cc2cc(Cl)ccc2n1C)N1C(=O)c2ccccc2C1c1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C38H34ClN5O3/c1-22(2)19-32(37(46)42-41-36(45)31-21-24-20-25(39)17-18-30(24)43(31)3)44-35(26-13-7-8-14-27(26)38(44)47)33-28-15-9-10-16-29(28)40-34(33)23-11-5-4-6-12-23/h4-18,20-22,32,35,40H,19H2,1-3H3,(H,41,45)(H,42,46)
InChIKeySJJGRXPAEWCUMW-UHFFFAOYSA-N
MW644.18 g/mol
LogP7.40
Rot. Bonds7

About 5-chloro-1-methyl-N'-[4-methyl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]pentanoyl]indole-2-carbohydrazide

5-chloro-1-methyl-N'-[4-methyl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]pentanoyl]indole-2-carbohydrazide (PubChem CID 3476754) has the molecular formula C38H34ClN5O3 and a molecular weight of 644.18 g/mol. Its IUPAC name is 5-chloro-1-methyl-N'-[4-methyl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]pentanoyl]indole-2-carbohydrazide.

Molecular Properties

Compound Name5-chloro-1-methyl-N'-[4-methyl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]pentanoyl]indole-2-carbohydrazide
PubChem CID3476754
Molecular FormulaC38H34ClN5O3
Molecular Weight644.18 g/mol
Exact Mass643.24
IUPAC Name5-chloro-1-methyl-N'-[4-methyl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]pentanoyl]indole-2-carbohydrazide
SMILESCC(C)CC(C(=O)NNC(=O)c1cc2cc(Cl)ccc2n1C)N1C(=O)c2ccccc2C1c1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C38H34ClN5O3/c1-22(2)19-32(37(46)42-41-36(45)31-21-24-20-25(39)17-18-30(24)43(31)3)44-35(26-13-7-8-14-27(26)38(44)47)33-28-15-9-10-16-29(28)40-34(33)23-11-5-4-6-12-23/h4-18,20-22,32,35,40H,19H2,1-3H3,(H,41,45)(H,42,46)
InChIKeySJJGRXPAEWCUMW-UHFFFAOYSA-N
XLogP7.40
TPSA99.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.18
LogP ≤ 57.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-methyl-N'-[4-methyl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]pentanoyl]indole-2-carbohydrazide?
The IUPAC name of 5-chloro-1-methyl-N'-[4-methyl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]pentanoyl]indole-2-carbohydrazide (CID 3476754) is 5-chloro-1-methyl-N'-[4-methyl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]pentanoyl]indole-2-carbohydrazide.
What is the SMILES notation for 5-chloro-1-methyl-N'-[4-methyl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]pentanoyl]indole-2-carbohydrazide?
The canonical SMILES for 5-chloro-1-methyl-N'-[4-methyl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]pentanoyl]indole-2-carbohydrazide is CC(C)CC(C(=O)NNC(=O)c1cc2cc(Cl)ccc2n1C)N1C(=O)c2ccccc2C1c1c(-c2ccccc2)[nH]c2ccccc12.
What is the InChIKey of 5-chloro-1-methyl-N'-[4-methyl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]pentanoyl]indole-2-carbohydrazide?
The InChIKey is SJJGRXPAEWCUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34ClN5O3/c1-22(2)19-32(37(46)42-41-36(45)31-21-24-20-25(39)17-18-30(24)43(31)3)44-35(26-13-7-8-14-27(26)38(44)47)33-28-15-9-10-16-29(28)40-34(33)23-11-5-4-6-12-23/h4-18,20-22,32,35,40H,19H2,1-3H3,(H,41,45)(H,42,46).
What are the key properties of 5-chloro-1-methyl-N'-[4-methyl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]pentanoyl]indole-2-carbohydrazide?
5-chloro-1-methyl-N'-[4-methyl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]pentanoyl]indole-2-carbohydrazide has a molecular weight of 644.18 g/mol, XLogP of 7.40, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-methyl-N'-[4-methyl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]pentanoyl]indole-2-carbohydrazide is sourced from PubChem (CID 3476754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).