5-[[2-[[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]benzoyl]amino]-4-pyridinyl]-(3-methoxybutyl)amino]-N-methylindole-1-carboxamide

C34H42N6O5 — CID 118901124

IUPAC5-[[2-[[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]benzoyl]amino]-4-pyridinyl]-(3-methoxybutyl)amino]-N-methylindole-1-carboxamide
SMILESCNC(=O)n1ccc2cc(N(CCC(C)OC)c3ccnc(NC(=O)c4ccc(OCCN5CCC(O)CC5)cc4)c3)ccc21
InChIInChI=1S/C34H42N6O5/c1-24(44-3)11-18-39(27-6-9-31-26(22-27)12-19-40(31)34(43)35-2)28-10-15-36-32(23-28)37-33(42)25-4-7-30(8-5-25)45-21-20-38-16-13-29(41)14-17-38/h4-10,12,15,19,22-24,29,41H,11,13-14,16-18,20-21H2,1-3H3,(H,35,43)(H,36,37,42)
InChIKeyMHIVWMVFNJXOHJ-UHFFFAOYSA-N
MW614.75 g/mol
LogP4.87
Rot. Bonds12

About 5-[[2-[[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]benzoyl]amino]-4-pyridinyl]-(3-methoxybutyl)amino]-N-methylindole-1-carboxamide

5-[[2-[[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]benzoyl]amino]-4-pyridinyl]-(3-methoxybutyl)amino]-N-methylindole-1-carboxamide (PubChem CID 118901124) has the molecular formula C34H42N6O5 and a molecular weight of 614.75 g/mol. Its IUPAC name is 5-[[2-[[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]benzoyl]amino]-4-pyridinyl]-(3-methoxybutyl)amino]-N-methylindole-1-carboxamide.

Molecular Properties

Compound Name5-[[2-[[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]benzoyl]amino]-4-pyridinyl]-(3-methoxybutyl)amino]-N-methylindole-1-carboxamide
PubChem CID118901124
Molecular FormulaC34H42N6O5
Molecular Weight614.75 g/mol
Exact Mass614.32
IUPAC Name5-[[2-[[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]benzoyl]amino]-4-pyridinyl]-(3-methoxybutyl)amino]-N-methylindole-1-carboxamide
SMILESCNC(=O)n1ccc2cc(N(CCC(C)OC)c3ccnc(NC(=O)c4ccc(OCCN5CCC(O)CC5)cc4)c3)ccc21
InChIInChI=1S/C34H42N6O5/c1-24(44-3)11-18-39(27-6-9-31-26(22-27)12-19-40(31)34(43)35-2)28-10-15-36-32(23-28)37-33(42)25-4-7-30(8-5-25)45-21-20-38-16-13-29(41)14-17-38/h4-10,12,15,19,22-24,29,41H,11,13-14,16-18,20-21H2,1-3H3,(H,35,43)(H,36,37,42)
InChIKeyMHIVWMVFNJXOHJ-UHFFFAOYSA-N
XLogP4.87
TPSA121.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.75
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

5-[[2-[[4-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-4-pyridinyl]-(2-methoxyethyl)amino]-N-methylindole-1-carboxamide
CID 118901235
5-[2-methoxyethyl-[2-[[4-(1-propan-2-ylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide
CID 118900989
5-[2-ethoxyethyl-[2-[[4-(1-ethylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide
CID 118901009
5-[[2-[[4-[1-(1-hydroxypropan-2-yl)piperidin-4-yl]benzoyl]amino]-4-pyridinyl]-(2-propan-2-yloxyethyl)amino]-N-methylindole-1-carboxamide
CID 118901027
ethane;5-[3-methoxypropyl-[2-[(4-piperidin-4-ylbenzoyl)amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide
CID 145020851
5-[2-fluoroethyl-[2-[[4-(2-morpholin-4-ylethyl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide
CID 118901127
5-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]-[(3R)-3-hydroxybutyl]amino]-N-methylindole-1-carboxamide
CID 118901174
5-[(3-methoxy-3-methylbutyl)-[2-[(1-methylpyrazole-4-carbonyl)amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide
CID 118900987
tert-butyl 4-[4-[[4-[[1-(methylcarbamoyl)indol-5-yl]-(2-propan-2-yloxyethyl)amino]-2-pyridinyl]carbamoyl]phenyl]piperidine-1-carboxylate
CID 118901067
5-[[2-(dimethylamino)-2-oxoethyl]-[2-[[4-(1-methylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide
CID 118901203
5-[[2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide
CID 118901290
5-[[2-[[3-[(3-hydroxyazetidin-1-yl)methyl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide
CID 118901285

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]benzoyl]amino]-4-pyridinyl]-(3-methoxybutyl)amino]-N-methylindole-1-carboxamide?
The IUPAC name of 5-[[2-[[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]benzoyl]amino]-4-pyridinyl]-(3-methoxybutyl)amino]-N-methylindole-1-carboxamide (CID 118901124) is 5-[[2-[[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]benzoyl]amino]-4-pyridinyl]-(3-methoxybutyl)amino]-N-methylindole-1-carboxamide.
What is the SMILES notation for 5-[[2-[[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]benzoyl]amino]-4-pyridinyl]-(3-methoxybutyl)amino]-N-methylindole-1-carboxamide?
The canonical SMILES for 5-[[2-[[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]benzoyl]amino]-4-pyridinyl]-(3-methoxybutyl)amino]-N-methylindole-1-carboxamide is CNC(=O)n1ccc2cc(N(CCC(C)OC)c3ccnc(NC(=O)c4ccc(OCCN5CCC(O)CC5)cc4)c3)ccc21.
What is the InChIKey of 5-[[2-[[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]benzoyl]amino]-4-pyridinyl]-(3-methoxybutyl)amino]-N-methylindole-1-carboxamide?
The InChIKey is MHIVWMVFNJXOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N6O5/c1-24(44-3)11-18-39(27-6-9-31-26(22-27)12-19-40(31)34(43)35-2)28-10-15-36-32(23-28)37-33(42)25-4-7-30(8-5-25)45-21-20-38-16-13-29(41)14-17-38/h4-10,12,15,19,22-24,29,41H,11,13-14,16-18,20-21H2,1-3H3,(H,35,43)(H,36,37,42).
What are the key properties of 5-[[2-[[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]benzoyl]amino]-4-pyridinyl]-(3-methoxybutyl)amino]-N-methylindole-1-carboxamide?
5-[[2-[[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]benzoyl]amino]-4-pyridinyl]-(3-methoxybutyl)amino]-N-methylindole-1-carboxamide has a molecular weight of 614.75 g/mol, XLogP of 4.87, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]benzoyl]amino]-4-pyridinyl]-(3-methoxybutyl)amino]-N-methylindole-1-carboxamide is sourced from PubChem (CID 118901124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).