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

C26H31N5O — CID 73167574

IUPAC(2S)-2-amino-3-(1H-indol-3-yl)-N-[1-[(5-methyl-1H-indol-3-yl)methyl]piperidin-4-yl]propanamide
SMILESCc1ccc2[nH]cc(CN3CCC(NC(=O)[C@@H](N)Cc4c[nH]c5ccccc45)CC3)c2c1
InChIInChI=1S/C26H31N5O/c1-17-6-7-25-22(12-17)19(15-29-25)16-31-10-8-20(9-11-31)30-26(32)23(27)13-18-14-28-24-5-3-2-4-21(18)24/h2-7,12,14-15,20,23,28-29H,8-11,13,16,27H2,1H3,(H,30,32)/t23-/m0/s1
InChIKeyHAGXHOXTZOWANA-QHCPKHFHSA-N
MW429.57 g/mol
LogP3.61
Rot. Bonds6

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

(2S)-2-amino-3-(1H-indol-3-yl)-N-[1-[(5-methyl-1H-indol-3-yl)methyl]piperidin-4-yl]propanamide (PubChem CID 73167574) has the molecular formula C26H31N5O and a molecular weight of 429.57 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-indol-3-yl)-N-[1-[(5-methyl-1H-indol-3-yl)methyl]piperidin-4-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(1H-indol-3-yl)-N-[1-[(5-methyl-1H-indol-3-yl)methyl]piperidin-4-yl]propanamide
PubChem CID73167574
Molecular FormulaC26H31N5O
Molecular Weight429.57 g/mol
Exact Mass429.25
IUPAC Name(2S)-2-amino-3-(1H-indol-3-yl)-N-[1-[(5-methyl-1H-indol-3-yl)methyl]piperidin-4-yl]propanamide
SMILESCc1ccc2[nH]cc(CN3CCC(NC(=O)[C@@H](N)Cc4c[nH]c5ccccc45)CC3)c2c1
InChIInChI=1S/C26H31N5O/c1-17-6-7-25-22(12-17)19(15-29-25)16-31-10-8-20(9-11-31)30-26(32)23(27)13-18-14-28-24-5-3-2-4-21(18)24/h2-7,12,14-15,20,23,28-29H,8-11,13,16,27H2,1H3,(H,30,32)/t23-/m0/s1
InChIKeyHAGXHOXTZOWANA-QHCPKHFHSA-N
XLogP3.61
TPSA89.94 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)-N-[1-[(5-methyl-1H-indol-3-yl)methyl]piperidin-4-yl]propanamide?
The IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)-N-[1-[(5-methyl-1H-indol-3-yl)methyl]piperidin-4-yl]propanamide (CID 73167574) is (2S)-2-amino-3-(1H-indol-3-yl)-N-[1-[(5-methyl-1H-indol-3-yl)methyl]piperidin-4-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-3-(1H-indol-3-yl)-N-[1-[(5-methyl-1H-indol-3-yl)methyl]piperidin-4-yl]propanamide?
The canonical SMILES for (2S)-2-amino-3-(1H-indol-3-yl)-N-[1-[(5-methyl-1H-indol-3-yl)methyl]piperidin-4-yl]propanamide is Cc1ccc2[nH]cc(CN3CCC(NC(=O)[C@@H](N)Cc4c[nH]c5ccccc45)CC3)c2c1.
What is the InChIKey of (2S)-2-amino-3-(1H-indol-3-yl)-N-[1-[(5-methyl-1H-indol-3-yl)methyl]piperidin-4-yl]propanamide?
The InChIKey is HAGXHOXTZOWANA-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H31N5O/c1-17-6-7-25-22(12-17)19(15-29-25)16-31-10-8-20(9-11-31)30-26(32)23(27)13-18-14-28-24-5-3-2-4-21(18)24/h2-7,12,14-15,20,23,28-29H,8-11,13,16,27H2,1H3,(H,30,32)/t23-/m0/s1.
What are the key properties of (2S)-2-amino-3-(1H-indol-3-yl)-N-[1-[(5-methyl-1H-indol-3-yl)methyl]piperidin-4-yl]propanamide?
(2S)-2-amino-3-(1H-indol-3-yl)-N-[1-[(5-methyl-1H-indol-3-yl)methyl]piperidin-4-yl]propanamide has a molecular weight of 429.57 g/mol, XLogP of 3.61, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1H-indol-3-yl)-N-[1-[(5-methyl-1H-indol-3-yl)methyl]piperidin-4-yl]propanamide is sourced from PubChem (CID 73167574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).