N-(1,3-benzodioxol-5-ylmethyl)-4-(5-chloro-2-quinolin-2-yl-1H-indol-3-yl)butanamide

C29H24ClN3O3 — CID 18847173

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-(5-chloro-2-quinolin-2-yl-1H-indol-3-yl)butanamide
SMILESO=C(CCCc1c(-c2ccc3ccccc3n2)[nH]c2ccc(Cl)cc12)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C29H24ClN3O3/c30-20-10-12-24-22(15-20)21(29(33-24)25-11-9-19-4-1-2-6-23(19)32-25)5-3-7-28(34)31-16-18-8-13-26-27(14-18)36-17-35-26/h1-2,4,6,8-15,33H,3,5,7,16-17H2,(H,31,34)
InChIKeyMBGRXBQKNVGOBV-UHFFFAOYSA-N
MW497.98 g/mol
LogP6.40
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-4-(5-chloro-2-quinolin-2-yl-1H-indol-3-yl)butanamide

N-(1,3-benzodioxol-5-ylmethyl)-4-(5-chloro-2-quinolin-2-yl-1H-indol-3-yl)butanamide (PubChem CID 18847173) has the molecular formula C29H24ClN3O3 and a molecular weight of 497.98 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-(5-chloro-2-quinolin-2-yl-1H-indol-3-yl)butanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-(5-chloro-2-quinolin-2-yl-1H-indol-3-yl)butanamide
PubChem CID18847173
Molecular FormulaC29H24ClN3O3
Molecular Weight497.98 g/mol
Exact Mass497.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-(5-chloro-2-quinolin-2-yl-1H-indol-3-yl)butanamide
SMILESO=C(CCCc1c(-c2ccc3ccccc3n2)[nH]c2ccc(Cl)cc12)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C29H24ClN3O3/c30-20-10-12-24-22(15-20)21(29(33-24)25-11-9-19-4-1-2-6-23(19)32-25)5-3-7-28(34)31-16-18-8-13-26-27(14-18)36-17-35-26/h1-2,4,6,8-15,33H,3,5,7,16-17H2,(H,31,34)
InChIKeyMBGRXBQKNVGOBV-UHFFFAOYSA-N
XLogP6.40
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.98
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

4-(5-chloro-2-quinolin-2-yl-1H-indol-3-yl)-N'-phenylbutanehydrazide
CID 18847215
4-(5-chloro-2-quinolin-2-yl-1H-indol-3-yl)-N-propan-2-ylbutanamide
CID 18847197
4-(5-chloro-2-quinolin-2-yl-1H-indol-3-yl)-N-(4-ethoxyphenyl)butanamide
CID 18847249
(2,4-dichlorophenyl) 4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butanoate
CID 18847123
N-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dichlorophenyl)butanamide
CID 55833674
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-3-methyl-1H-indole-2-carboxamide
CID 113204704
4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)-N-[2-(trifluoromethyl)phenyl]butanamide
CID 18847354
N-(1,3-benzodioxol-5-ylmethyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 9036043
N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanamide
CID 8869378
6-amino-N-(1,3-benzodioxol-5-ylmethyl)hexanamide
CID 42764530
4-methoxy-N'-[4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butanoyl]benzohydrazide
CID 18847099
4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)-N-(4-methoxyphenyl)butanamide
CID 18847417

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(5-chloro-2-quinolin-2-yl-1H-indol-3-yl)butanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(5-chloro-2-quinolin-2-yl-1H-indol-3-yl)butanamide (CID 18847173) is N-(1,3-benzodioxol-5-ylmethyl)-4-(5-chloro-2-quinolin-2-yl-1H-indol-3-yl)butanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-(5-chloro-2-quinolin-2-yl-1H-indol-3-yl)butanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-(5-chloro-2-quinolin-2-yl-1H-indol-3-yl)butanamide is O=C(CCCc1c(-c2ccc3ccccc3n2)[nH]c2ccc(Cl)cc12)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-(5-chloro-2-quinolin-2-yl-1H-indol-3-yl)butanamide?
The InChIKey is MBGRXBQKNVGOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN3O3/c30-20-10-12-24-22(15-20)21(29(33-24)25-11-9-19-4-1-2-6-23(19)32-25)5-3-7-28(34)31-16-18-8-13-26-27(14-18)36-17-35-26/h1-2,4,6,8-15,33H,3,5,7,16-17H2,(H,31,34).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-(5-chloro-2-quinolin-2-yl-1H-indol-3-yl)butanamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-(5-chloro-2-quinolin-2-yl-1H-indol-3-yl)butanamide has a molecular weight of 497.98 g/mol, XLogP of 6.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-(5-chloro-2-quinolin-2-yl-1H-indol-3-yl)butanamide is sourced from PubChem (CID 18847173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).