3-(hydroxymethyl)-3H-indole-2-carboxamide;3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid

C27H32N4O5S2 — CID 153402691

IUPAC3-(hydroxymethyl)-3H-indole-2-carboxamide;3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid
SMILESNC(=O)C1=Nc2ccccc2C1CO.O=C(O)CCNC(=O)c1cc2cc(CCC3CCNCC3)sc2s1
InChIInChI=1S/C17H22N2O3S2.C10H10N2O2/c20-15(21)5-8-19-16(22)14-10-12-9-13(23-17(12)24-14)2-1-11-3-6-18-7-4-11;11-10(14)9-7(5-13)6-3-1-2-4-8(6)12-9/h9-11,18H,1-8H2,(H,19,22)(H,20,21);1-4,7,13H,5H2,(H2,11,14)
InChIKeyPFSKMWBBEORVQK-UHFFFAOYSA-N
MW556.71 g/mol
LogP3.43
Rot. Bonds9

About 3-(hydroxymethyl)-3H-indole-2-carboxamide;3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid

3-(hydroxymethyl)-3H-indole-2-carboxamide;3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid (PubChem CID 153402691) has the molecular formula C27H32N4O5S2 and a molecular weight of 556.71 g/mol. Its IUPAC name is 3-(hydroxymethyl)-3H-indole-2-carboxamide;3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(hydroxymethyl)-3H-indole-2-carboxamide;3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid
PubChem CID153402691
Molecular FormulaC27H32N4O5S2
Molecular Weight556.71 g/mol
Exact Mass556.18
IUPAC Name3-(hydroxymethyl)-3H-indole-2-carboxamide;3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid
SMILESNC(=O)C1=Nc2ccccc2C1CO.O=C(O)CCNC(=O)c1cc2cc(CCC3CCNCC3)sc2s1
InChIInChI=1S/C17H22N2O3S2.C10H10N2O2/c20-15(21)5-8-19-16(22)14-10-12-9-13(23-17(12)24-14)2-1-11-3-6-18-7-4-11;11-10(14)9-7(5-13)6-3-1-2-4-8(6)12-9/h9-11,18H,1-8H2,(H,19,22)(H,20,21);1-4,7,13H,5H2,(H2,11,14)
InChIKeyPFSKMWBBEORVQK-UHFFFAOYSA-N
XLogP3.43
TPSA154.11 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.71
LogP ≤ 53.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-3H-indole-2-carboxamide;3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid?
The IUPAC name of 3-(hydroxymethyl)-3H-indole-2-carboxamide;3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid (CID 153402691) is 3-(hydroxymethyl)-3H-indole-2-carboxamide;3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-(hydroxymethyl)-3H-indole-2-carboxamide;3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-(hydroxymethyl)-3H-indole-2-carboxamide;3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid is NC(=O)C1=Nc2ccccc2C1CO.O=C(O)CCNC(=O)c1cc2cc(CCC3CCNCC3)sc2s1.
What is the InChIKey of 3-(hydroxymethyl)-3H-indole-2-carboxamide;3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid?
The InChIKey is PFSKMWBBEORVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S2.C10H10N2O2/c20-15(21)5-8-19-16(22)14-10-12-9-13(23-17(12)24-14)2-1-11-3-6-18-7-4-11;11-10(14)9-7(5-13)6-3-1-2-4-8(6)12-9/h9-11,18H,1-8H2,(H,19,22)(H,20,21);1-4,7,13H,5H2,(H2,11,14).
What are the key properties of 3-(hydroxymethyl)-3H-indole-2-carboxamide;3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid?
3-(hydroxymethyl)-3H-indole-2-carboxamide;3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid has a molecular weight of 556.71 g/mol, XLogP of 3.43, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-3H-indole-2-carboxamide;3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 153402691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).