2-[5-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]-7-morpholin-4-yl-5H-pyrido[3,2-b]indole-4-carboxamide

C28H34N6O3S — CID 66605598

IUPAC2-[5-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]-7-morpholin-4-yl-5H-pyrido[3,2-b]indole-4-carboxamide
SMILESCOCCN1CCN(Cc2ccc(-c3cc(C(N)=O)c4[nH]c5cc(N6CCOCC6)ccc5c4n3)s2)CC1
InChIInChI=1S/C28H34N6O3S/c1-36-13-10-32-6-8-33(9-7-32)18-20-3-5-25(38-20)24-17-22(28(29)35)27-26(31-24)21-4-2-19(16-23(21)30-27)34-11-14-37-15-12-34/h2-5,16-17,30H,6-15,18H2,1H3,(H2,29,35)
InChIKeySLQXSIWSWWIJLS-UHFFFAOYSA-N
MW534.69 g/mol
LogP3.14
Rot. Bonds8

About 2-[5-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]-7-morpholin-4-yl-5H-pyrido[3,2-b]indole-4-carboxamide

2-[5-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]-7-morpholin-4-yl-5H-pyrido[3,2-b]indole-4-carboxamide (PubChem CID 66605598) has the molecular formula C28H34N6O3S and a molecular weight of 534.69 g/mol. Its IUPAC name is 2-[5-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]-7-morpholin-4-yl-5H-pyrido[3,2-b]indole-4-carboxamide.

Molecular Properties

Compound Name2-[5-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]-7-morpholin-4-yl-5H-pyrido[3,2-b]indole-4-carboxamide
PubChem CID66605598
Molecular FormulaC28H34N6O3S
Molecular Weight534.69 g/mol
Exact Mass534.24
IUPAC Name2-[5-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]-7-morpholin-4-yl-5H-pyrido[3,2-b]indole-4-carboxamide
SMILESCOCCN1CCN(Cc2ccc(-c3cc(C(N)=O)c4[nH]c5cc(N6CCOCC6)ccc5c4n3)s2)CC1
InChIInChI=1S/C28H34N6O3S/c1-36-13-10-32-6-8-33(9-7-32)18-20-3-5-25(38-20)24-17-22(28(29)35)27-26(31-24)21-4-2-19(16-23(21)30-27)34-11-14-37-15-12-34/h2-5,16-17,30H,6-15,18H2,1H3,(H2,29,35)
InChIKeySLQXSIWSWWIJLS-UHFFFAOYSA-N
XLogP3.14
TPSA99.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.69
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

7-(1,1-dioxido-4-thiomorpholinyl)-2-(4-(4-morpholinylmethyl)phenyl)-5H-pyrido[3,2-b]indole-4-carboxamide
CID 66604190
2-(1,3-benzothiazol-5-yl)-7-(morpholine-4-carbonyl)-5H-pyrido[3,2-b]indole-4-carboxamide
CID 66604693
7-amino-2-(4-(morpholinomethyl)phenyl)-5H-pyrido[3,2-b]indole-4-carboxamide
CID 66604891
2-(5-(morpholinomethyl)thiophen-2-yl)-7-(3-oxomorpholino)-5H-pyrido[3,2-b]indole-4-carboxamide
CID 66604967
7-morpholin-4-yl-2-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-5H-pyrido[3,2-b]indole-4-carboxamide
CID 66605033
2-(6-cyclopropyl-3-pyridinyl)-7-morpholin-4-yl-5H-pyrido[3,2-b]indole-4-carboxamide
CID 66605411
2-(1-benzothiophen-5-yl)-7-(morpholine-4-carbonyl)-5H-pyrido[3,2-b]indole-4-carboxamide
CID 66606010
2-[4-(4-methylpiperazin-1-yl)phenyl]-7-(morpholine-4-carbonyl)-5H-pyrido[3,2-b]indole-4-carboxamide
CID 66605190
(3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(5-phenylthiophen-2-yl)-1H-indol-2-one
CID 90452949
1-(5-{[1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]carbonyl}-2-thienyl)ethanone
CID 16190738
7-((2S,6R)-2,6-dimethylmorpholino)-2-(3-(trifluoromethyl)phenyl)-5H-pyrido[3,2-b]indole-4-carboxamide
CID 66604175
7-morpholin-4-yl-2-[6-(trifluoromethyl)pyridin-3-yl]-5H-pyrido[3,2-b]indole-4-carboxamide
CID 66605125

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]-7-morpholin-4-yl-5H-pyrido[3,2-b]indole-4-carboxamide?
The IUPAC name of 2-[5-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]-7-morpholin-4-yl-5H-pyrido[3,2-b]indole-4-carboxamide (CID 66605598) is 2-[5-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]-7-morpholin-4-yl-5H-pyrido[3,2-b]indole-4-carboxamide.
What is the SMILES notation for 2-[5-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]-7-morpholin-4-yl-5H-pyrido[3,2-b]indole-4-carboxamide?
The canonical SMILES for 2-[5-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]-7-morpholin-4-yl-5H-pyrido[3,2-b]indole-4-carboxamide is COCCN1CCN(Cc2ccc(-c3cc(C(N)=O)c4[nH]c5cc(N6CCOCC6)ccc5c4n3)s2)CC1.
What is the InChIKey of 2-[5-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]-7-morpholin-4-yl-5H-pyrido[3,2-b]indole-4-carboxamide?
The InChIKey is SLQXSIWSWWIJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O3S/c1-36-13-10-32-6-8-33(9-7-32)18-20-3-5-25(38-20)24-17-22(28(29)35)27-26(31-24)21-4-2-19(16-23(21)30-27)34-11-14-37-15-12-34/h2-5,16-17,30H,6-15,18H2,1H3,(H2,29,35).
What are the key properties of 2-[5-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]-7-morpholin-4-yl-5H-pyrido[3,2-b]indole-4-carboxamide?
2-[5-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]-7-morpholin-4-yl-5H-pyrido[3,2-b]indole-4-carboxamide has a molecular weight of 534.69 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]-7-morpholin-4-yl-5H-pyrido[3,2-b]indole-4-carboxamide is sourced from PubChem (CID 66605598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).