N-[3-(1H-indol-3-yl)-1-(3-morpholin-4-ylpropylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide

C23H28N4O3S — CID 3671277

IUPACN-[3-(1H-indol-3-yl)-1-(3-morpholin-4-ylpropylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESO=C(NC(Cc1c[nH]c2ccccc12)C(=O)NCCCN1CCOCC1)c1cccs1
InChIInChI=1S/C23H28N4O3S/c28-22(24-8-4-9-27-10-12-30-13-11-27)20(26-23(29)21-7-3-14-31-21)15-17-16-25-19-6-2-1-5-18(17)19/h1-3,5-7,14,16,20,25H,4,8-13,15H2,(H,24,28)(H,26,29)
InChIKeyMEFCJZWXRAQVRS-UHFFFAOYSA-N
MW440.57 g/mol
LogP2.41
Rot. Bonds9

About N-[3-(1H-indol-3-yl)-1-(3-morpholin-4-ylpropylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide

N-[3-(1H-indol-3-yl)-1-(3-morpholin-4-ylpropylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 3671277) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is N-[3-(1H-indol-3-yl)-1-(3-morpholin-4-ylpropylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(1H-indol-3-yl)-1-(3-morpholin-4-ylpropylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
PubChem CID3671277
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC NameN-[3-(1H-indol-3-yl)-1-(3-morpholin-4-ylpropylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESO=C(NC(Cc1c[nH]c2ccccc12)C(=O)NCCCN1CCOCC1)c1cccs1
InChIInChI=1S/C23H28N4O3S/c28-22(24-8-4-9-27-10-12-30-13-11-27)20(26-23(29)21-7-3-14-31-21)15-17-16-25-19-6-2-1-5-18(17)19/h1-3,5-7,14,16,20,25H,4,8-13,15H2,(H,24,28)(H,26,29)
InChIKeyMEFCJZWXRAQVRS-UHFFFAOYSA-N
XLogP2.41
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2S)-5-carbamimidamido-2-{[(2S)-1-[(2S)-5-carbamimidamido-2-[(2S)-3-(4-fluorophenyl)-2-[(2S)-3-(1H-indol-3-yl)-2-[2-(thiophen-2-yl)acetamido]propanamido]propanamido]pentanoyl]pyrrolidin-2-yl]formamido}pentanamido]butanediamide
CID 117072558
Relamorelin
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Pyrrolopyridine, 13
CID 16719973
N-(pyridin-2-ylmethyl)-2-(2-thien-2-yl-1H-indol-1-yl)acetamide
CID 46275360
WLL-vs
CID 118796903
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-thiazol-2-yl-1H-indol-3-yl)ethane-1,2-dione
CID 507810
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2-thienyl)-1H-indol-3-yl]ethane-1,2-dione
CID 507811
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(3-thienyl)-1H-indol-3-yl]ethane-1,2-dione
CID 507830
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[7-(4-methyl-2-thienyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 5280239
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[7-(2-thienyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 5280242
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[7-(3-thienyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 5280243
1-(4-benzoylpiperazin-1-yl)-2-[7-(4-methyl-2-thienyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 5280248

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-indol-3-yl)-1-(3-morpholin-4-ylpropylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[3-(1H-indol-3-yl)-1-(3-morpholin-4-ylpropylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 3671277) is N-[3-(1H-indol-3-yl)-1-(3-morpholin-4-ylpropylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-(1H-indol-3-yl)-1-(3-morpholin-4-ylpropylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-(1H-indol-3-yl)-1-(3-morpholin-4-ylpropylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide is O=C(NC(Cc1c[nH]c2ccccc12)C(=O)NCCCN1CCOCC1)c1cccs1.
What is the InChIKey of N-[3-(1H-indol-3-yl)-1-(3-morpholin-4-ylpropylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide?
The InChIKey is MEFCJZWXRAQVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S/c28-22(24-8-4-9-27-10-12-30-13-11-27)20(26-23(29)21-7-3-14-31-21)15-17-16-25-19-6-2-1-5-18(17)19/h1-3,5-7,14,16,20,25H,4,8-13,15H2,(H,24,28)(H,26,29).
What are the key properties of N-[3-(1H-indol-3-yl)-1-(3-morpholin-4-ylpropylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide?
N-[3-(1H-indol-3-yl)-1-(3-morpholin-4-ylpropylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 440.57 g/mol, XLogP of 2.41, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-indol-3-yl)-1-(3-morpholin-4-ylpropylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 3671277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).