N-[4-[3-amino-1-cyclobutyl-6-(4-methylpiperazine-1-carbonyl)indol-2-yl]phenyl]cyclopropanesulfonamide

C27H33N5O3S — CID 70859398

IUPACN-[4-[3-amino-1-cyclobutyl-6-(4-methylpiperazine-1-carbonyl)indol-2-yl]phenyl]cyclopropanesulfonamide
SMILESCN1CCN(C(=O)c2ccc3c(N)c(-c4ccc(NS(=O)(=O)C5CC5)cc4)n(C4CCC4)c3c2)CC1
InChIInChI=1S/C27H33N5O3S/c1-30-13-15-31(16-14-30)27(33)19-7-12-23-24(17-19)32(21-3-2-4-21)26(25(23)28)18-5-8-20(9-6-18)29-36(34,35)22-10-11-22/h5-9,12,17,21-22,29H,2-4,10-11,13-16,28H2,1H3
InChIKeyVFAPMZJNGWEIOV-UHFFFAOYSA-N
MW507.66 g/mol
LogP3.91
Rot. Bonds6

About N-[4-[3-amino-1-cyclobutyl-6-(4-methylpiperazine-1-carbonyl)indol-2-yl]phenyl]cyclopropanesulfonamide

N-[4-[3-amino-1-cyclobutyl-6-(4-methylpiperazine-1-carbonyl)indol-2-yl]phenyl]cyclopropanesulfonamide (PubChem CID 70859398) has the molecular formula C27H33N5O3S and a molecular weight of 507.66 g/mol. Its IUPAC name is N-[4-[3-amino-1-cyclobutyl-6-(4-methylpiperazine-1-carbonyl)indol-2-yl]phenyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[4-[3-amino-1-cyclobutyl-6-(4-methylpiperazine-1-carbonyl)indol-2-yl]phenyl]cyclopropanesulfonamide
PubChem CID70859398
Molecular FormulaC27H33N5O3S
Molecular Weight507.66 g/mol
Exact Mass507.23
IUPAC NameN-[4-[3-amino-1-cyclobutyl-6-(4-methylpiperazine-1-carbonyl)indol-2-yl]phenyl]cyclopropanesulfonamide
SMILESCN1CCN(C(=O)c2ccc3c(N)c(-c4ccc(NS(=O)(=O)C5CC5)cc4)n(C4CCC4)c3c2)CC1
InChIInChI=1S/C27H33N5O3S/c1-30-13-15-31(16-14-30)27(33)19-7-12-23-24(17-19)32(21-3-2-4-21)26(25(23)28)18-5-8-20(9-6-18)29-36(34,35)22-10-11-22/h5-9,12,17,21-22,29H,2-4,10-11,13-16,28H2,1H3
InChIKeyVFAPMZJNGWEIOV-UHFFFAOYSA-N
XLogP3.91
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.66
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-amino-1-cyclobutyl-6-(4-methylpiperazine-1-carbonyl)indol-2-yl]phenyl]cyclopropanesulfonamide?
The IUPAC name of N-[4-[3-amino-1-cyclobutyl-6-(4-methylpiperazine-1-carbonyl)indol-2-yl]phenyl]cyclopropanesulfonamide (CID 70859398) is N-[4-[3-amino-1-cyclobutyl-6-(4-methylpiperazine-1-carbonyl)indol-2-yl]phenyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[4-[3-amino-1-cyclobutyl-6-(4-methylpiperazine-1-carbonyl)indol-2-yl]phenyl]cyclopropanesulfonamide?
The canonical SMILES for N-[4-[3-amino-1-cyclobutyl-6-(4-methylpiperazine-1-carbonyl)indol-2-yl]phenyl]cyclopropanesulfonamide is CN1CCN(C(=O)c2ccc3c(N)c(-c4ccc(NS(=O)(=O)C5CC5)cc4)n(C4CCC4)c3c2)CC1.
What is the InChIKey of N-[4-[3-amino-1-cyclobutyl-6-(4-methylpiperazine-1-carbonyl)indol-2-yl]phenyl]cyclopropanesulfonamide?
The InChIKey is VFAPMZJNGWEIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3S/c1-30-13-15-31(16-14-30)27(33)19-7-12-23-24(17-19)32(21-3-2-4-21)26(25(23)28)18-5-8-20(9-6-18)29-36(34,35)22-10-11-22/h5-9,12,17,21-22,29H,2-4,10-11,13-16,28H2,1H3.
What are the key properties of N-[4-[3-amino-1-cyclobutyl-6-(4-methylpiperazine-1-carbonyl)indol-2-yl]phenyl]cyclopropanesulfonamide?
N-[4-[3-amino-1-cyclobutyl-6-(4-methylpiperazine-1-carbonyl)indol-2-yl]phenyl]cyclopropanesulfonamide has a molecular weight of 507.66 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-amino-1-cyclobutyl-6-(4-methylpiperazine-1-carbonyl)indol-2-yl]phenyl]cyclopropanesulfonamide is sourced from PubChem (CID 70859398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).