N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1-methylindole-4-sulfonamide

C23H26N4O3S — CID 162647173

IUPACN-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1-methylindole-4-sulfonamide
SMILESCn1ccc2c(S(=O)(=O)N[C@@H]3CCN(CCCc4noc5ccccc45)C3)cccc21
InChIInChI=1S/C23H26N4O3S/c1-26-14-12-19-21(26)8-4-10-23(19)31(28,29)25-17-11-15-27(16-17)13-5-7-20-18-6-2-3-9-22(18)30-24-20/h2-4,6,8-10,12,14,17,25H,5,7,11,13,15-16H2,1H3/t17-/m1/s1
InChIKeyRDXPMJJNBGHREI-QGZVFWFLSA-N
MW438.55 g/mol
LogP3.30
Rot. Bonds7

About N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1-methylindole-4-sulfonamide

N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1-methylindole-4-sulfonamide (PubChem CID 162647173) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1-methylindole-4-sulfonamide.

Molecular Properties

Compound NameN-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1-methylindole-4-sulfonamide
PubChem CID162647173
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC NameN-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1-methylindole-4-sulfonamide
SMILESCn1ccc2c(S(=O)(=O)N[C@@H]3CCN(CCCc4noc5ccccc45)C3)cccc21
InChIInChI=1S/C23H26N4O3S/c1-26-14-12-19-21(26)8-4-10-23(19)31(28,29)25-17-11-15-27(16-17)13-5-7-20-18-6-2-3-9-22(18)30-24-20/h2-4,6,8-10,12,14,17,25H,5,7,11,13,15-16H2,1H3/t17-/m1/s1
InChIKeyRDXPMJJNBGHREI-QGZVFWFLSA-N
XLogP3.30
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1-methylindole-4-sulfonamide?
The IUPAC name of N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1-methylindole-4-sulfonamide (CID 162647173) is N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1-methylindole-4-sulfonamide.
What is the SMILES notation for N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1-methylindole-4-sulfonamide?
The canonical SMILES for N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1-methylindole-4-sulfonamide is Cn1ccc2c(S(=O)(=O)N[C@@H]3CCN(CCCc4noc5ccccc45)C3)cccc21.
What is the InChIKey of N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1-methylindole-4-sulfonamide?
The InChIKey is RDXPMJJNBGHREI-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-26-14-12-19-21(26)8-4-10-23(19)31(28,29)25-17-11-15-27(16-17)13-5-7-20-18-6-2-3-9-22(18)30-24-20/h2-4,6,8-10,12,14,17,25H,5,7,11,13,15-16H2,1H3/t17-/m1/s1.
What are the key properties of N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1-methylindole-4-sulfonamide?
N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1-methylindole-4-sulfonamide has a molecular weight of 438.55 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1-methylindole-4-sulfonamide is sourced from PubChem (CID 162647173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).