3-(1,1-dihydroxythian-4-yl)-5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-indole-7-carboxamide

C23H29N3O4S2 — CID 66746921

IUPAC3-(1,1-dihydroxythian-4-yl)-5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-indole-7-carboxamide
SMILESNC(=O)c1cc(-c2ccc(CN3CCOCC3)s2)cc2c(C3CCS(O)(O)CC3)c[nH]c12
InChIInChI=1S/C23H29N3O4S2/c24-23(27)19-12-16(21-2-1-17(31-21)14-26-5-7-30-8-6-26)11-18-20(13-25-22(18)19)15-3-9-32(28,29)10-4-15/h1-2,11-13,15,25,28-29H,3-10,14H2,(H2,24,27)
InChIKeyMKEYOJHQTSBCSN-UHFFFAOYSA-N
MW475.64 g/mol
LogP4.46
Rot. Bonds5

About 3-(1,1-dihydroxythian-4-yl)-5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-indole-7-carboxamide

3-(1,1-dihydroxythian-4-yl)-5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-indole-7-carboxamide (PubChem CID 66746921) has the molecular formula C23H29N3O4S2 and a molecular weight of 475.64 g/mol. Its IUPAC name is 3-(1,1-dihydroxythian-4-yl)-5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-indole-7-carboxamide.

Molecular Properties

Compound Name3-(1,1-dihydroxythian-4-yl)-5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-indole-7-carboxamide
PubChem CID66746921
Molecular FormulaC23H29N3O4S2
Molecular Weight475.64 g/mol
Exact Mass475.16
IUPAC Name3-(1,1-dihydroxythian-4-yl)-5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-indole-7-carboxamide
SMILESNC(=O)c1cc(-c2ccc(CN3CCOCC3)s2)cc2c(C3CCS(O)(O)CC3)c[nH]c12
InChIInChI=1S/C23H29N3O4S2/c24-23(27)19-12-16(21-2-1-17(31-21)14-26-5-7-30-8-6-26)11-18-20(13-25-22(18)19)15-3-9-32(28,29)10-4-15/h1-2,11-13,15,25,28-29H,3-10,14H2,(H2,24,27)
InChIKeyMKEYOJHQTSBCSN-UHFFFAOYSA-N
XLogP4.46
TPSA111.81 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.64
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dihydroxythian-4-yl)-5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-indole-7-carboxamide?
The IUPAC name of 3-(1,1-dihydroxythian-4-yl)-5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-indole-7-carboxamide (CID 66746921) is 3-(1,1-dihydroxythian-4-yl)-5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-indole-7-carboxamide.
What is the SMILES notation for 3-(1,1-dihydroxythian-4-yl)-5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-indole-7-carboxamide?
The canonical SMILES for 3-(1,1-dihydroxythian-4-yl)-5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-indole-7-carboxamide is NC(=O)c1cc(-c2ccc(CN3CCOCC3)s2)cc2c(C3CCS(O)(O)CC3)c[nH]c12.
What is the InChIKey of 3-(1,1-dihydroxythian-4-yl)-5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-indole-7-carboxamide?
The InChIKey is MKEYOJHQTSBCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S2/c24-23(27)19-12-16(21-2-1-17(31-21)14-26-5-7-30-8-6-26)11-18-20(13-25-22(18)19)15-3-9-32(28,29)10-4-15/h1-2,11-13,15,25,28-29H,3-10,14H2,(H2,24,27).
What are the key properties of 3-(1,1-dihydroxythian-4-yl)-5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-indole-7-carboxamide?
3-(1,1-dihydroxythian-4-yl)-5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-indole-7-carboxamide has a molecular weight of 475.64 g/mol, XLogP of 4.46, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dihydroxythian-4-yl)-5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-indole-7-carboxamide is sourced from PubChem (CID 66746921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).