N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-6-(6-pyridin-3-yl-3-pyridinyl)indole-4-carboxamide

C34H33N5O5S — CID 155922231

IUPACN-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-6-(6-pyridin-3-yl-3-pyridinyl)indole-4-carboxamide
SMILESC=CCC1(S(=O)(=O)n2cc(C)c3c(C(=O)NCC4C(=O)N=C(C)C=C4OC)cc(-c4ccc(-c5cccnc5)nc4)cc32)CC1
InChIInChI=1S/C34H33N5O5S/c1-5-10-34(11-12-34)45(42,43)39-20-21(2)31-26(32(40)37-19-27-30(44-4)14-22(3)38-33(27)41)15-25(16-29(31)39)23-8-9-28(36-18-23)24-7-6-13-35-17-24/h5-9,13-18,20,27H,1,10-12,19H2,2-4H3,(H,37,40)
InChIKeyCHQJMMCXGDZTFL-UHFFFAOYSA-N
MW623.74 g/mol
LogP5.24
Rot. Bonds10

About N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-6-(6-pyridin-3-yl-3-pyridinyl)indole-4-carboxamide

N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-6-(6-pyridin-3-yl-3-pyridinyl)indole-4-carboxamide (PubChem CID 155922231) has the molecular formula C34H33N5O5S and a molecular weight of 623.74 g/mol. Its IUPAC name is N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-6-(6-pyridin-3-yl-3-pyridinyl)indole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-6-(6-pyridin-3-yl-3-pyridinyl)indole-4-carboxamide
PubChem CID155922231
Molecular FormulaC34H33N5O5S
Molecular Weight623.74 g/mol
Exact Mass623.22
IUPAC NameN-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-6-(6-pyridin-3-yl-3-pyridinyl)indole-4-carboxamide
SMILESC=CCC1(S(=O)(=O)n2cc(C)c3c(C(=O)NCC4C(=O)N=C(C)C=C4OC)cc(-c4ccc(-c5cccnc5)nc4)cc32)CC1
InChIInChI=1S/C34H33N5O5S/c1-5-10-34(11-12-34)45(42,43)39-20-21(2)31-26(32(40)37-19-27-30(44-4)14-22(3)38-33(27)41)15-25(16-29(31)39)23-8-9-28(36-18-23)24-7-6-13-35-17-24/h5-9,13-18,20,27H,1,10-12,19H2,2-4H3,(H,37,40)
InChIKeyCHQJMMCXGDZTFL-UHFFFAOYSA-N
XLogP5.24
TPSA132.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.74
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-6-(6-pyridin-3-yl-3-pyridinyl)indole-4-carboxamide?
The IUPAC name of N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-6-(6-pyridin-3-yl-3-pyridinyl)indole-4-carboxamide (CID 155922231) is N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-6-(6-pyridin-3-yl-3-pyridinyl)indole-4-carboxamide.
What is the SMILES notation for N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-6-(6-pyridin-3-yl-3-pyridinyl)indole-4-carboxamide?
The canonical SMILES for N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-6-(6-pyridin-3-yl-3-pyridinyl)indole-4-carboxamide is C=CCC1(S(=O)(=O)n2cc(C)c3c(C(=O)NCC4C(=O)N=C(C)C=C4OC)cc(-c4ccc(-c5cccnc5)nc4)cc32)CC1.
What is the InChIKey of N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-6-(6-pyridin-3-yl-3-pyridinyl)indole-4-carboxamide?
The InChIKey is CHQJMMCXGDZTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N5O5S/c1-5-10-34(11-12-34)45(42,43)39-20-21(2)31-26(32(40)37-19-27-30(44-4)14-22(3)38-33(27)41)15-25(16-29(31)39)23-8-9-28(36-18-23)24-7-6-13-35-17-24/h5-9,13-18,20,27H,1,10-12,19H2,2-4H3,(H,37,40).
What are the key properties of N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-6-(6-pyridin-3-yl-3-pyridinyl)indole-4-carboxamide?
N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-6-(6-pyridin-3-yl-3-pyridinyl)indole-4-carboxamide has a molecular weight of 623.74 g/mol, XLogP of 5.24, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-6-(6-pyridin-3-yl-3-pyridinyl)indole-4-carboxamide is sourced from PubChem (CID 155922231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).