1-(1H-indol-4-ylmethyl)-3-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]urea

C23H28N4O — CID 125157393

IUPAC1-(1H-indol-4-ylmethyl)-3-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]urea
SMILESC[C@H]1CCCCN1Cc1cccc(NC(=O)NCc2cccc3[nH]ccc23)c1
InChIInChI=1S/C23H28N4O/c1-17-6-2-3-13-27(17)16-18-7-4-9-20(14-18)26-23(28)25-15-19-8-5-10-22-21(19)11-12-24-22/h4-5,7-12,14,17,24H,2-3,6,13,15-16H2,1H3,(H2,25,26,28)/t17-/m0/s1
InChIKeyNQELYHQRXJOTNP-KRWDZBQOSA-N
MW376.50 g/mol
LogP4.86
Rot. Bonds5

About 1-(1H-indol-4-ylmethyl)-3-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]urea

1-(1H-indol-4-ylmethyl)-3-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]urea (PubChem CID 125157393) has the molecular formula C23H28N4O and a molecular weight of 376.50 g/mol. Its IUPAC name is 1-(1H-indol-4-ylmethyl)-3-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]urea.

Molecular Properties

Compound Name1-(1H-indol-4-ylmethyl)-3-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]urea
PubChem CID125157393
Molecular FormulaC23H28N4O
Molecular Weight376.50 g/mol
Exact Mass376.23
IUPAC Name1-(1H-indol-4-ylmethyl)-3-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]urea
SMILESC[C@H]1CCCCN1Cc1cccc(NC(=O)NCc2cccc3[nH]ccc23)c1
InChIInChI=1S/C23H28N4O/c1-17-6-2-3-13-27(17)16-18-7-4-9-20(14-18)26-23(28)25-15-19-8-5-10-22-21(19)11-12-24-22/h4-5,7-12,14,17,24H,2-3,6,13,15-16H2,1H3,(H2,25,26,28)/t17-/m0/s1
InChIKeyNQELYHQRXJOTNP-KRWDZBQOSA-N
XLogP4.86
TPSA60.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]urea
CID 97444839
1-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea
CID 118779593
1-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-3-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]urea
CID 97452094
1-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]urea
CID 125179187
2-[5-(4-methylphenyl)tetrazol-2-yl]-N-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]acetamide
CID 46951966
2-(3-methoxyphenyl)-N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide
CID 42961658
N-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 92627414
1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]urea
CID 166179469
N-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]-4-(1H-pyrazol-5-yl)piperidine-1-carboxamide
CID 72895536
2-(4-aminophenyl)-N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide;dihydrochloride
CID 119845308
N-[3-(aminomethyl)phenyl]-2-(2-methylpiperidin-1-yl)acetamide
CID 16779184
2-methyl-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]propanamide
CID 47288928

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-4-ylmethyl)-3-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]urea?
The IUPAC name of 1-(1H-indol-4-ylmethyl)-3-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]urea (CID 125157393) is 1-(1H-indol-4-ylmethyl)-3-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]urea.
What is the SMILES notation for 1-(1H-indol-4-ylmethyl)-3-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]urea?
The canonical SMILES for 1-(1H-indol-4-ylmethyl)-3-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]urea is C[C@H]1CCCCN1Cc1cccc(NC(=O)NCc2cccc3[nH]ccc23)c1.
What is the InChIKey of 1-(1H-indol-4-ylmethyl)-3-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]urea?
The InChIKey is NQELYHQRXJOTNP-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28N4O/c1-17-6-2-3-13-27(17)16-18-7-4-9-20(14-18)26-23(28)25-15-19-8-5-10-22-21(19)11-12-24-22/h4-5,7-12,14,17,24H,2-3,6,13,15-16H2,1H3,(H2,25,26,28)/t17-/m0/s1.
What are the key properties of 1-(1H-indol-4-ylmethyl)-3-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]urea?
1-(1H-indol-4-ylmethyl)-3-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]urea has a molecular weight of 376.50 g/mol, XLogP of 4.86, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-4-ylmethyl)-3-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]urea is sourced from PubChem (CID 125157393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).