N-[4-[3-amino-6-[(3-amino-4-pyridinyl)oxy]-1-(cyclopropylmethyl)indol-2-yl]phenyl]propane-1-sulfonamide

C26H29N5O3S — CID 70826013

IUPACN-[4-[3-amino-6-[(3-amino-4-pyridinyl)oxy]-1-(cyclopropylmethyl)indol-2-yl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(-c2c(N)c3ccc(Oc4ccncc4N)cc3n2CC2CC2)cc1
InChIInChI=1S/C26H29N5O3S/c1-2-13-35(32,33)30-19-7-5-18(6-8-19)26-25(28)21-10-9-20(34-24-11-12-29-15-22(24)27)14-23(21)31(26)16-17-3-4-17/h5-12,14-15,17,30H,2-4,13,16,27-28H2,1H3
InChIKeyIROXBHSYAWFWBU-UHFFFAOYSA-N
MW491.62 g/mol
LogP5.22
Rot. Bonds9

About N-[4-[3-amino-6-[(3-amino-4-pyridinyl)oxy]-1-(cyclopropylmethyl)indol-2-yl]phenyl]propane-1-sulfonamide

N-[4-[3-amino-6-[(3-amino-4-pyridinyl)oxy]-1-(cyclopropylmethyl)indol-2-yl]phenyl]propane-1-sulfonamide (PubChem CID 70826013) has the molecular formula C26H29N5O3S and a molecular weight of 491.62 g/mol. Its IUPAC name is N-[4-[3-amino-6-[(3-amino-4-pyridinyl)oxy]-1-(cyclopropylmethyl)indol-2-yl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-[3-amino-6-[(3-amino-4-pyridinyl)oxy]-1-(cyclopropylmethyl)indol-2-yl]phenyl]propane-1-sulfonamide
PubChem CID70826013
Molecular FormulaC26H29N5O3S
Molecular Weight491.62 g/mol
Exact Mass491.20
IUPAC NameN-[4-[3-amino-6-[(3-amino-4-pyridinyl)oxy]-1-(cyclopropylmethyl)indol-2-yl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(-c2c(N)c3ccc(Oc4ccncc4N)cc3n2CC2CC2)cc1
InChIInChI=1S/C26H29N5O3S/c1-2-13-35(32,33)30-19-7-5-18(6-8-19)26-25(28)21-10-9-20(34-24-11-12-29-15-22(24)27)14-23(21)31(26)16-17-3-4-17/h5-12,14-15,17,30H,2-4,13,16,27-28H2,1H3
InChIKeyIROXBHSYAWFWBU-UHFFFAOYSA-N
XLogP5.22
TPSA125.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.62
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-amino-6-[(3-amino-4-pyridinyl)oxy]-1-(cyclopropylmethyl)indol-2-yl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[4-[3-amino-6-[(3-amino-4-pyridinyl)oxy]-1-(cyclopropylmethyl)indol-2-yl]phenyl]propane-1-sulfonamide (CID 70826013) is N-[4-[3-amino-6-[(3-amino-4-pyridinyl)oxy]-1-(cyclopropylmethyl)indol-2-yl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[4-[3-amino-6-[(3-amino-4-pyridinyl)oxy]-1-(cyclopropylmethyl)indol-2-yl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[4-[3-amino-6-[(3-amino-4-pyridinyl)oxy]-1-(cyclopropylmethyl)indol-2-yl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(-c2c(N)c3ccc(Oc4ccncc4N)cc3n2CC2CC2)cc1.
What is the InChIKey of N-[4-[3-amino-6-[(3-amino-4-pyridinyl)oxy]-1-(cyclopropylmethyl)indol-2-yl]phenyl]propane-1-sulfonamide?
The InChIKey is IROXBHSYAWFWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3S/c1-2-13-35(32,33)30-19-7-5-18(6-8-19)26-25(28)21-10-9-20(34-24-11-12-29-15-22(24)27)14-23(21)31(26)16-17-3-4-17/h5-12,14-15,17,30H,2-4,13,16,27-28H2,1H3.
What are the key properties of N-[4-[3-amino-6-[(3-amino-4-pyridinyl)oxy]-1-(cyclopropylmethyl)indol-2-yl]phenyl]propane-1-sulfonamide?
N-[4-[3-amino-6-[(3-amino-4-pyridinyl)oxy]-1-(cyclopropylmethyl)indol-2-yl]phenyl]propane-1-sulfonamide has a molecular weight of 491.62 g/mol, XLogP of 5.22, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-amino-6-[(3-amino-4-pyridinyl)oxy]-1-(cyclopropylmethyl)indol-2-yl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 70826013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).