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

C30H35N5O6S — CID 90349059

IUPAC6-(2-ethoxyethoxy)-5-[[2-[[5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carbonyl]amino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide
SMILESCCOCCOc1cc2c(ccn2C(=O)NC)cc1Oc1ccnc(NC(=O)c2ccc(CN3CCC[C@H]3CO)s2)c1
InChIInChI=1S/C30H35N5O6S/c1-3-39-13-14-40-25-17-24-20(9-12-35(24)30(38)31-2)15-26(25)41-22-8-10-32-28(16-22)33-29(37)27-7-6-23(42-27)18-34-11-4-5-21(34)19-36/h6-10,12,15-17,21,36H,3-5,11,13-14,18-19H2,1-2H3,(H,31,38)(H,32,33,37)/t21-/m0/s1
InChIKeyCMOCISPQIUCIHX-NRFANRHFSA-N
MW593.71 g/mol
LogP4.70
Rot. Bonds12

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

6-(2-ethoxyethoxy)-5-[[2-[[5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carbonyl]amino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide (PubChem CID 90349059) has the molecular formula C30H35N5O6S and a molecular weight of 593.71 g/mol. Its IUPAC name is 6-(2-ethoxyethoxy)-5-[[2-[[5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carbonyl]amino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide.

Molecular Properties

Compound Name6-(2-ethoxyethoxy)-5-[[2-[[5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carbonyl]amino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide
PubChem CID90349059
Molecular FormulaC30H35N5O6S
Molecular Weight593.71 g/mol
Exact Mass593.23
IUPAC Name6-(2-ethoxyethoxy)-5-[[2-[[5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carbonyl]amino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide
SMILESCCOCCOc1cc2c(ccn2C(=O)NC)cc1Oc1ccnc(NC(=O)c2ccc(CN3CCC[C@H]3CO)s2)c1
InChIInChI=1S/C30H35N5O6S/c1-3-39-13-14-40-25-17-24-20(9-12-35(24)30(38)31-2)15-26(25)41-22-8-10-32-28(16-22)33-29(37)27-7-6-23(42-27)18-34-11-4-5-21(34)19-36/h6-10,12,15-17,21,36H,3-5,11,13-14,18-19H2,1-2H3,(H,31,38)(H,32,33,37)/t21-/m0/s1
InChIKeyCMOCISPQIUCIHX-NRFANRHFSA-N
XLogP4.70
TPSA127.18 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.71
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-ethoxyethoxy)-5-[[2-[[5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carbonyl]amino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide?
The IUPAC name of 6-(2-ethoxyethoxy)-5-[[2-[[5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carbonyl]amino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide (CID 90349059) is 6-(2-ethoxyethoxy)-5-[[2-[[5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carbonyl]amino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide.
What is the SMILES notation for 6-(2-ethoxyethoxy)-5-[[2-[[5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carbonyl]amino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide?
The canonical SMILES for 6-(2-ethoxyethoxy)-5-[[2-[[5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carbonyl]amino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide is CCOCCOc1cc2c(ccn2C(=O)NC)cc1Oc1ccnc(NC(=O)c2ccc(CN3CCC[C@H]3CO)s2)c1.
What is the InChIKey of 6-(2-ethoxyethoxy)-5-[[2-[[5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carbonyl]amino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide?
The InChIKey is CMOCISPQIUCIHX-NRFANRHFSA-N. The full InChI is InChI=1S/C30H35N5O6S/c1-3-39-13-14-40-25-17-24-20(9-12-35(24)30(38)31-2)15-26(25)41-22-8-10-32-28(16-22)33-29(37)27-7-6-23(42-27)18-34-11-4-5-21(34)19-36/h6-10,12,15-17,21,36H,3-5,11,13-14,18-19H2,1-2H3,(H,31,38)(H,32,33,37)/t21-/m0/s1.
What are the key properties of 6-(2-ethoxyethoxy)-5-[[2-[[5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carbonyl]amino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide?
6-(2-ethoxyethoxy)-5-[[2-[[5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carbonyl]amino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide has a molecular weight of 593.71 g/mol, XLogP of 4.70, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethoxyethoxy)-5-[[2-[[5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carbonyl]amino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide is sourced from PubChem (CID 90349059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).