N-[(2S)-3-(1H-indol-3-yl)-1-[3-(N-methylanilino)propylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide

C26H28N4O2S — CID 24543500

IUPACN-[(2S)-3-(1H-indol-3-yl)-1-[3-(N-methylanilino)propylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCN(CCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccs1)c1ccccc1
InChIInChI=1S/C26H28N4O2S/c1-30(20-9-3-2-4-10-20)15-8-14-27-25(31)23(29-26(32)24-13-7-16-33-24)17-19-18-28-22-12-6-5-11-21(19)22/h2-7,9-13,16,18,23,28H,8,14-15,17H2,1H3,(H,27,31)(H,29,32)/t23-/m0/s1
InChIKeyLNUYRXNDISJPNN-QHCPKHFHSA-N
MW460.60 g/mol
LogP4.21
Rot. Bonds10

About N-[(2S)-3-(1H-indol-3-yl)-1-[3-(N-methylanilino)propylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide

N-[(2S)-3-(1H-indol-3-yl)-1-[3-(N-methylanilino)propylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 24543500) has the molecular formula C26H28N4O2S and a molecular weight of 460.60 g/mol. Its IUPAC name is N-[(2S)-3-(1H-indol-3-yl)-1-[3-(N-methylanilino)propylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(1H-indol-3-yl)-1-[3-(N-methylanilino)propylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
PubChem CID24543500
Molecular FormulaC26H28N4O2S
Molecular Weight460.60 g/mol
Exact Mass460.19
IUPAC NameN-[(2S)-3-(1H-indol-3-yl)-1-[3-(N-methylanilino)propylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCN(CCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccs1)c1ccccc1
InChIInChI=1S/C26H28N4O2S/c1-30(20-9-3-2-4-10-20)15-8-14-27-25(31)23(29-26(32)24-13-7-16-33-24)17-19-18-28-22-12-6-5-11-21(19)22/h2-7,9-13,16,18,23,28H,8,14-15,17H2,1H3,(H,27,31)(H,29,32)/t23-/m0/s1
InChIKeyLNUYRXNDISJPNN-QHCPKHFHSA-N
XLogP4.21
TPSA77.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(cyanomethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 10338092
N-[1-[[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 55349771
methyl (2R)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
CID 6923544
N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]propan-2-yl]thiophene-2-carboxamide
CID 24544390
N-[3-(1H-indol-3-yl)-1-[[4-(methoxymethyl)phenyl]methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 46424980
N-[(2S)-1-(furan-2-ylmethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 2465140
N-[(2S)-3-methyl-1-[3-(N-methylanilino)propylamino]-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 52524654
(2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(N-methylanilino)ethyl]propanamide;dihydrochloride
CID 119957910
N-[3-(1H-indol-3-yl)-1-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 55550324
N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl]thiophene-2-carboxamide
CID 40797397
N-[(2R)-3-(1H-indol-3-yl)-1-[(1-methylpyrazol-3-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 26288160
N-[1-[2-(1H-indol-3-yl)ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 51299013

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(1H-indol-3-yl)-1-[3-(N-methylanilino)propylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(2S)-3-(1H-indol-3-yl)-1-[3-(N-methylanilino)propylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 24543500) is N-[(2S)-3-(1H-indol-3-yl)-1-[3-(N-methylanilino)propylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-3-(1H-indol-3-yl)-1-[3-(N-methylanilino)propylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-3-(1H-indol-3-yl)-1-[3-(N-methylanilino)propylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide is CN(CCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccs1)c1ccccc1.
What is the InChIKey of N-[(2S)-3-(1H-indol-3-yl)-1-[3-(N-methylanilino)propylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The InChIKey is LNUYRXNDISJPNN-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H28N4O2S/c1-30(20-9-3-2-4-10-20)15-8-14-27-25(31)23(29-26(32)24-13-7-16-33-24)17-19-18-28-22-12-6-5-11-21(19)22/h2-7,9-13,16,18,23,28H,8,14-15,17H2,1H3,(H,27,31)(H,29,32)/t23-/m0/s1.
What are the key properties of N-[(2S)-3-(1H-indol-3-yl)-1-[3-(N-methylanilino)propylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
N-[(2S)-3-(1H-indol-3-yl)-1-[3-(N-methylanilino)propylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 460.60 g/mol, XLogP of 4.21, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(1H-indol-3-yl)-1-[3-(N-methylanilino)propylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 24543500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).