5-[[2-[[5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carbonyl]amino]-4-pyridinyl]oxy]-6-(2-methoxyethoxy)-N-methylindole-1-carboxamide

C29H33N5O6S — CID 90349020

IUPAC5-[[2-[[5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carbonyl]amino]-4-pyridinyl]oxy]-6-(2-methoxyethoxy)-N-methylindole-1-carboxamide
SMILESCNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(CN5CCC[C@H]5CO)s4)c3)c(OCCOC)cc21
InChIInChI=1S/C29H33N5O6S/c1-30-29(37)34-11-8-19-14-25(24(16-23(19)34)39-13-12-38-2)40-21-7-9-31-27(15-21)32-28(36)26-6-5-22(41-26)17-33-10-3-4-20(33)18-35/h5-9,11,14-16,20,35H,3-4,10,12-13,17-18H2,1-2H3,(H,30,37)(H,31,32,36)/t20-/m0/s1
InChIKeyGOEODWJZKPRKOI-FQEVSTJZSA-N
MW579.68 g/mol
LogP4.31
Rot. Bonds11

About 5-[[2-[[5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carbonyl]amino]-4-pyridinyl]oxy]-6-(2-methoxyethoxy)-N-methylindole-1-carboxamide

5-[[2-[[5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carbonyl]amino]-4-pyridinyl]oxy]-6-(2-methoxyethoxy)-N-methylindole-1-carboxamide (PubChem CID 90349020) has the molecular formula C29H33N5O6S and a molecular weight of 579.68 g/mol. Its IUPAC name is 5-[[2-[[5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carbonyl]amino]-4-pyridinyl]oxy]-6-(2-methoxyethoxy)-N-methylindole-1-carboxamide.

Molecular Properties

Compound Name5-[[2-[[5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carbonyl]amino]-4-pyridinyl]oxy]-6-(2-methoxyethoxy)-N-methylindole-1-carboxamide
PubChem CID90349020
Molecular FormulaC29H33N5O6S
Molecular Weight579.68 g/mol
Exact Mass579.22
IUPAC Name5-[[2-[[5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carbonyl]amino]-4-pyridinyl]oxy]-6-(2-methoxyethoxy)-N-methylindole-1-carboxamide
SMILESCNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(CN5CCC[C@H]5CO)s4)c3)c(OCCOC)cc21
InChIInChI=1S/C29H33N5O6S/c1-30-29(37)34-11-8-19-14-25(24(16-23(19)34)39-13-12-38-2)40-21-7-9-31-27(15-21)32-28(36)26-6-5-22(41-26)17-33-10-3-4-20(33)18-35/h5-9,11,14-16,20,35H,3-4,10,12-13,17-18H2,1-2H3,(H,30,37)(H,31,32,36)/t20-/m0/s1
InChIKeyGOEODWJZKPRKOI-FQEVSTJZSA-N
XLogP4.31
TPSA127.18 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.68
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-[[2-[[5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carbonyl]amino]-4-pyridinyl]oxy]-6-(2-methoxyethoxy)-N-methylindole-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[[5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carbonyl]amino]-4-pyridinyl]oxy]-6-(2-methoxyethoxy)-N-methylindole-1-carboxamide?
The IUPAC name of 5-[[2-[[5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carbonyl]amino]-4-pyridinyl]oxy]-6-(2-methoxyethoxy)-N-methylindole-1-carboxamide (CID 90349020) is 5-[[2-[[5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carbonyl]amino]-4-pyridinyl]oxy]-6-(2-methoxyethoxy)-N-methylindole-1-carboxamide.
What is the SMILES notation for 5-[[2-[[5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carbonyl]amino]-4-pyridinyl]oxy]-6-(2-methoxyethoxy)-N-methylindole-1-carboxamide?
The canonical SMILES for 5-[[2-[[5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carbonyl]amino]-4-pyridinyl]oxy]-6-(2-methoxyethoxy)-N-methylindole-1-carboxamide is CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(CN5CCC[C@H]5CO)s4)c3)c(OCCOC)cc21.
What is the InChIKey of 5-[[2-[[5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carbonyl]amino]-4-pyridinyl]oxy]-6-(2-methoxyethoxy)-N-methylindole-1-carboxamide?
The InChIKey is GOEODWJZKPRKOI-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H33N5O6S/c1-30-29(37)34-11-8-19-14-25(24(16-23(19)34)39-13-12-38-2)40-21-7-9-31-27(15-21)32-28(36)26-6-5-22(41-26)17-33-10-3-4-20(33)18-35/h5-9,11,14-16,20,35H,3-4,10,12-13,17-18H2,1-2H3,(H,30,37)(H,31,32,36)/t20-/m0/s1.
What are the key properties of 5-[[2-[[5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carbonyl]amino]-4-pyridinyl]oxy]-6-(2-methoxyethoxy)-N-methylindole-1-carboxamide?
5-[[2-[[5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carbonyl]amino]-4-pyridinyl]oxy]-6-(2-methoxyethoxy)-N-methylindole-1-carboxamide has a molecular weight of 579.68 g/mol, XLogP of 4.31, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[[5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carbonyl]amino]-4-pyridinyl]oxy]-6-(2-methoxyethoxy)-N-methylindole-1-carboxamide is sourced from PubChem (CID 90349020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).