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

C25H28ClN5O — CID 121424047

IUPAC(2S)-2-amino-N-[1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl]-3-(1H-indol-3-yl)propanamide
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCN(Cc2c[nH]c3ccc(Cl)cc23)CC1
InChIInChI=1S/C25H28ClN5O/c26-18-5-6-24-21(12-18)17(14-29-24)15-31-9-7-19(8-10-31)30-25(32)22(27)11-16-13-28-23-4-2-1-3-20(16)23/h1-6,12-14,19,22,28-29H,7-11,15,27H2,(H,30,32)/t22-/m0/s1
InChIKeyLMAYILTVNBZXSW-QFIPXVFZSA-N
MW449.99 g/mol
LogP3.95
Rot. Bonds6

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

(2S)-2-amino-N-[1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl]-3-(1H-indol-3-yl)propanamide (PubChem CID 121424047) has the molecular formula C25H28ClN5O and a molecular weight of 449.99 g/mol. Its IUPAC name is (2S)-2-amino-N-[1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl]-3-(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-(1H-indol-3-yl)propanamide
PubChem CID121424047
Molecular FormulaC25H28ClN5O
Molecular Weight449.99 g/mol
Exact Mass449.20
IUPAC Name(2S)-2-amino-N-[1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl]-3-(1H-indol-3-yl)propanamide
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCN(Cc2c[nH]c3ccc(Cl)cc23)CC1
InChIInChI=1S/C25H28ClN5O/c26-18-5-6-24-21(12-18)17(14-29-24)15-31-9-7-19(8-10-31)30-25(32)22(27)11-16-13-28-23-4-2-1-3-20(16)23/h1-6,12-14,19,22,28-29H,7-11,15,27H2,(H,30,32)/t22-/m0/s1
InChIKeyLMAYILTVNBZXSW-QFIPXVFZSA-N
XLogP3.95
TPSA89.94 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.99
LogP ≤ 53.95
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-(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-(1H-indol-3-yl)propanamide (CID 121424047) is (2S)-2-amino-N-[1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl]-3-(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-(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-(1H-indol-3-yl)propanamide is N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCN(Cc2c[nH]c3ccc(Cl)cc23)CC1.
What is the InChIKey of (2S)-2-amino-N-[1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl]-3-(1H-indol-3-yl)propanamide?
The InChIKey is LMAYILTVNBZXSW-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H28ClN5O/c26-18-5-6-24-21(12-18)17(14-29-24)15-31-9-7-19(8-10-31)30-25(32)22(27)11-16-13-28-23-4-2-1-3-20(16)23/h1-6,12-14,19,22,28-29H,7-11,15,27H2,(H,30,32)/t22-/m0/s1.
What are the key properties of (2S)-2-amino-N-[1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl]-3-(1H-indol-3-yl)propanamide?
(2S)-2-amino-N-[1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl]-3-(1H-indol-3-yl)propanamide has a molecular weight of 449.99 g/mol, XLogP of 3.95, 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-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 121424047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).