(2S)-2-amino-N-[1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl]-3-(5-methyl-1H-indol-3-yl)propanamide

C26H30ClN5O — CID 134821717

IUPAC(2S)-2-amino-N-[1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl]-3-(5-methyl-1H-indol-3-yl)propanamide
SMILESCc1ccc2[nH]cc(C[C@H](N)C(=O)NC3CCN(Cc4c[nH]c5ccc(Cl)cc45)CC3)c2c1
InChIInChI=1S/C26H30ClN5O/c1-16-2-4-24-21(10-16)17(13-29-24)11-23(28)26(33)31-20-6-8-32(9-7-20)15-18-14-30-25-5-3-19(27)12-22(18)25/h2-5,10,12-14,20,23,29-30H,6-9,11,15,28H2,1H3,(H,31,33)/t23-/m0/s1
InChIKeyORZWUMKDZDLNTJ-QHCPKHFHSA-N
MW464.01 g/mol
LogP4.26
Rot. Bonds6

About (2S)-2-amino-N-[1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl]-3-(5-methyl-1H-indol-3-yl)propanamide

(2S)-2-amino-N-[1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl]-3-(5-methyl-1H-indol-3-yl)propanamide (PubChem CID 134821717) has the molecular formula C26H30ClN5O and a molecular weight of 464.01 g/mol. Its IUPAC name is (2S)-2-amino-N-[1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl]-3-(5-methyl-1H-indol-3-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl]-3-(5-methyl-1H-indol-3-yl)propanamide
PubChem CID134821717
Molecular FormulaC26H30ClN5O
Molecular Weight464.01 g/mol
Exact Mass463.21
IUPAC Name(2S)-2-amino-N-[1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl]-3-(5-methyl-1H-indol-3-yl)propanamide
SMILESCc1ccc2[nH]cc(C[C@H](N)C(=O)NC3CCN(Cc4c[nH]c5ccc(Cl)cc45)CC3)c2c1
InChIInChI=1S/C26H30ClN5O/c1-16-2-4-24-21(10-16)17(13-29-24)11-23(28)26(33)31-20-6-8-32(9-7-20)15-18-14-30-25-5-3-19(27)12-22(18)25/h2-5,10,12-14,20,23,29-30H,6-9,11,15,28H2,1H3,(H,31,33)/t23-/m0/s1
InChIKeyORZWUMKDZDLNTJ-QHCPKHFHSA-N
XLogP4.26
TPSA89.94 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.01
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl]-3-(5-methyl-1H-indol-3-yl)propanamide?
The IUPAC name of (2S)-2-amino-N-[1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl]-3-(5-methyl-1H-indol-3-yl)propanamide (CID 134821717) is (2S)-2-amino-N-[1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl]-3-(5-methyl-1H-indol-3-yl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl]-3-(5-methyl-1H-indol-3-yl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl]-3-(5-methyl-1H-indol-3-yl)propanamide is Cc1ccc2[nH]cc(C[C@H](N)C(=O)NC3CCN(Cc4c[nH]c5ccc(Cl)cc45)CC3)c2c1.
What is the InChIKey of (2S)-2-amino-N-[1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl]-3-(5-methyl-1H-indol-3-yl)propanamide?
The InChIKey is ORZWUMKDZDLNTJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H30ClN5O/c1-16-2-4-24-21(10-16)17(13-29-24)11-23(28)26(33)31-20-6-8-32(9-7-20)15-18-14-30-25-5-3-19(27)12-22(18)25/h2-5,10,12-14,20,23,29-30H,6-9,11,15,28H2,1H3,(H,31,33)/t23-/m0/s1.
What are the key properties of (2S)-2-amino-N-[1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl]-3-(5-methyl-1H-indol-3-yl)propanamide?
(2S)-2-amino-N-[1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl]-3-(5-methyl-1H-indol-3-yl)propanamide has a molecular weight of 464.01 g/mol, XLogP of 4.26, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl]-3-(5-methyl-1H-indol-3-yl)propanamide is sourced from PubChem (CID 134821717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).