N-[2-[[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]-2-oxoethyl]adamantane-1-carboxamide

C27H31N3O2S — CID 55370138

IUPACN-[2-[[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]-2-oxoethyl]adamantane-1-carboxamide
SMILESO=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)NCC(c1cccs1)c1c[nH]c2ccccc12
InChIInChI=1S/C27H31N3O2S/c31-25(16-30-26(32)27-11-17-8-18(12-27)10-19(9-17)13-27)29-15-22(24-6-3-7-33-24)21-14-28-23-5-2-1-4-20(21)23/h1-7,14,17-19,22,28H,8-13,15-16H2,(H,29,31)(H,30,32)
InChIKeyGQXATROYOPWZHJ-UHFFFAOYSA-N
MW461.63 g/mol
LogP4.81
Rot. Bonds7

About N-[2-[[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]-2-oxoethyl]adamantane-1-carboxamide

N-[2-[[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]-2-oxoethyl]adamantane-1-carboxamide (PubChem CID 55370138) has the molecular formula C27H31N3O2S and a molecular weight of 461.63 g/mol. Its IUPAC name is N-[2-[[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]-2-oxoethyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]-2-oxoethyl]adamantane-1-carboxamide
PubChem CID55370138
Molecular FormulaC27H31N3O2S
Molecular Weight461.63 g/mol
Exact Mass461.21
IUPAC NameN-[2-[[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]-2-oxoethyl]adamantane-1-carboxamide
SMILESO=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)NCC(c1cccs1)c1c[nH]c2ccccc12
InChIInChI=1S/C27H31N3O2S/c31-25(16-30-26(32)27-11-17-8-18(12-27)10-19(9-17)13-27)29-15-22(24-6-3-7-33-24)21-14-28-23-5-2-1-4-20(21)23/h1-7,14,17-19,22,28H,8-13,15-16H2,(H,29,31)(H,30,32)
InChIKeyGQXATROYOPWZHJ-UHFFFAOYSA-N
XLogP4.81
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.63
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[2-[[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]-2-oxoethyl]adamantane-1-carboxamide with MolForge

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Related Compounds

2-(4-bromophenyl)-N-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]acetamide
CID 27770907
N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]acetamide
CID 42904642
N-[4-[[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]-4-oxobutyl]benzamide
CID 55366766
N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-2-(4-methylphenyl)sulfanylacetamide
CID 55329076
3-(furan-2-yl)-N-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]propanamide
CID 51968356
(3R)-N-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-1,1-dioxothiolane-3-carboxamide
CID 51924941
2,6-difluoro-N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]benzamide
CID 42904645
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]acetamide
CID 55329238
2-(2,4-dioxopyrimidin-1-yl)-N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]acetamide
CID 55436300
N-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 26729750
N-[2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]adamantane-1-carboxamide
CID 17013073
1-(2-fluorophenyl)-3-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]urea
CID 24588097

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]-2-oxoethyl]adamantane-1-carboxamide?
The IUPAC name of N-[2-[[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]-2-oxoethyl]adamantane-1-carboxamide (CID 55370138) is N-[2-[[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]-2-oxoethyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[2-[[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]-2-oxoethyl]adamantane-1-carboxamide?
The canonical SMILES for N-[2-[[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]-2-oxoethyl]adamantane-1-carboxamide is O=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)NCC(c1cccs1)c1c[nH]c2ccccc12.
What is the InChIKey of N-[2-[[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]-2-oxoethyl]adamantane-1-carboxamide?
The InChIKey is GQXATROYOPWZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2S/c31-25(16-30-26(32)27-11-17-8-18(12-27)10-19(9-17)13-27)29-15-22(24-6-3-7-33-24)21-14-28-23-5-2-1-4-20(21)23/h1-7,14,17-19,22,28H,8-13,15-16H2,(H,29,31)(H,30,32).
What are the key properties of N-[2-[[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]-2-oxoethyl]adamantane-1-carboxamide?
N-[2-[[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]-2-oxoethyl]adamantane-1-carboxamide has a molecular weight of 461.63 g/mol, XLogP of 4.81, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]-2-oxoethyl]adamantane-1-carboxamide is sourced from PubChem (CID 55370138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).