N-[1-(3-hydroxybutylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide

C19H27N3O3 — CID 111433482

IUPACN-[1-(3-hydroxybutylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
SMILESCC(O)CCNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(C)C
InChIInChI=1S/C19H27N3O3/c1-12(2)18(24)22-17(19(25)20-9-8-13(3)23)10-14-11-21-16-7-5-4-6-15(14)16/h4-7,11-13,17,21,23H,8-10H2,1-3H3,(H,20,25)(H,22,24)
InChIKeyYXFMODCRKHVTDH-UHFFFAOYSA-N
MW345.44 g/mol
LogP1.74
Rot. Bonds8

About N-[1-(3-hydroxybutylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide

N-[1-(3-hydroxybutylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide (PubChem CID 111433482) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is N-[1-(3-hydroxybutylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[1-(3-hydroxybutylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
PubChem CID111433482
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC NameN-[1-(3-hydroxybutylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
SMILESCC(O)CCNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(C)C
InChIInChI=1S/C19H27N3O3/c1-12(2)18(24)22-17(19(25)20-9-8-13(3)23)10-14-11-21-16-7-5-4-6-15(14)16/h4-7,11-13,17,21,23H,8-10H2,1-3H3,(H,20,25)(H,22,24)
InChIKeyYXFMODCRKHVTDH-UHFFFAOYSA-N
XLogP1.74
TPSA94.22 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
(2R)-2-amino-N-(3-hydroxybutyl)-3-(1H-indol-3-yl)propanamide
CID 104910912
N-[4-[[[3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoyl]amino]methyl]phenyl]-2-methylpropanamide
CID 55652089
N-[1-(furan-2-ylmethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 55648130
3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid
CID 122376497
N-[3-(1H-indol-3-yl)-1-[4-(2-methylpropanoyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-methylpropanamide
CID 55647922
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-propan-2-ylpropanamide
CID 40720853
2-acetamido-N-[2-(diethylamino)propyl]-3-(1H-indol-3-yl)propanamide
CID 55683583
2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
CID 22700916
4-[[(2R)-3-(1H-indol-3-yl)-1-[[(2S)-1-[[(2R)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 11845494
(2S)-2-amino-N-(4-hydroxypentyl)-3-(1H-indol-3-yl)propanamide
CID 106134610
2-amino-N-(4-hydroxypentyl)-3-(1H-indol-3-yl)propanamide
CID 106134655

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-hydroxybutylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide?
The IUPAC name of N-[1-(3-hydroxybutylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide (CID 111433482) is N-[1-(3-hydroxybutylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[1-(3-hydroxybutylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[1-(3-hydroxybutylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide is CC(O)CCNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(C)C.
What is the InChIKey of N-[1-(3-hydroxybutylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide?
The InChIKey is YXFMODCRKHVTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-12(2)18(24)22-17(19(25)20-9-8-13(3)23)10-14-11-21-16-7-5-4-6-15(14)16/h4-7,11-13,17,21,23H,8-10H2,1-3H3,(H,20,25)(H,22,24).
What are the key properties of N-[1-(3-hydroxybutylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide?
N-[1-(3-hydroxybutylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide has a molecular weight of 345.44 g/mol, XLogP of 1.74, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-hydroxybutylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 111433482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).