(2S)-2-amino-N-[1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl]-3-(6-methyl-1H-indol-3-yl)propanamide

C26H30ClN5O — CID 134821716

IUPAC(2S)-2-amino-N-[1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl]-3-(6-methyl-1H-indol-3-yl)propanamide
SMILESCc1ccc2c(C[C@H](N)C(=O)NC3CCN(Cc4c[nH]c5ccc(Cl)cc45)CC3)c[nH]c2c1
InChIInChI=1S/C26H30ClN5O/c1-16-2-4-21-17(13-30-25(21)10-16)11-23(28)26(33)31-20-6-8-32(9-7-20)15-18-14-29-24-5-3-19(27)12-22(18)24/h2-5,10,12-14,20,23,29-30H,6-9,11,15,28H2,1H3,(H,31,33)/t23-/m0/s1
InChIKeyOWWMFASLJBNPBO-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-(6-methyl-1H-indol-3-yl)propanamide

(2S)-2-amino-N-[1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl]-3-(6-methyl-1H-indol-3-yl)propanamide (PubChem CID 134821716) 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-(6-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-(6-methyl-1H-indol-3-yl)propanamide
PubChem CID134821716
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-(6-methyl-1H-indol-3-yl)propanamide
SMILESCc1ccc2c(C[C@H](N)C(=O)NC3CCN(Cc4c[nH]c5ccc(Cl)cc45)CC3)c[nH]c2c1
InChIInChI=1S/C26H30ClN5O/c1-16-2-4-21-17(13-30-25(21)10-16)11-23(28)26(33)31-20-6-8-32(9-7-20)15-18-14-29-24-5-3-19(27)12-22(18)24/h2-5,10,12-14,20,23,29-30H,6-9,11,15,28H2,1H3,(H,31,33)/t23-/m0/s1
InChIKeyOWWMFASLJBNPBO-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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Related Compounds

Brevianamide F
CID 181567
Org27569
CID 44828492
Cyclo-(L-Trp-L-Trp)
CID 7091706
N-[7-(6-Chloro-1,2,3,4-tetrahydroacridin-9-ylamino)-heptyl]-3-(1H-indol-3-yl)propionamide
CID 11156598
3-Chloro-N-((1R,2S)-2-(4-(2-oxopyridin-1(2H)-YL)benzamido)cyclohexyl)-1H-indole-6-carboxamide
CID 11237163
N-[5-(6-Chloro-1,2,3,4-tetrahydroacridin-9-ylamino)-hexyl]-3-(1H-indol-3-yl)propionamide
CID 11249115
c[L-Ala-D-pro-L-Phe-D-trp]
CID 44583393
Gsk983
CID 11416123
AwFwLL-NH2
CID 44576252
3-(5-chloro-1-methyl-1H-indol-3-yl)-4-(1-methyl-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 5327670
wFwLL-NH2
CID 10190715
N-[5-(6-Chloro-1,2,3,4-tetrahydroacridin-9-ylamino)-pentyl]-3-(1H-indol-3-yl)propionamide
CID 11167725

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-(6-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-(6-methyl-1H-indol-3-yl)propanamide (CID 134821716) is (2S)-2-amino-N-[1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl]-3-(6-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-(6-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-(6-methyl-1H-indol-3-yl)propanamide is Cc1ccc2c(C[C@H](N)C(=O)NC3CCN(Cc4c[nH]c5ccc(Cl)cc45)CC3)c[nH]c2c1.
What is the InChIKey of (2S)-2-amino-N-[1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl]-3-(6-methyl-1H-indol-3-yl)propanamide?
The InChIKey is OWWMFASLJBNPBO-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H30ClN5O/c1-16-2-4-21-17(13-30-25(21)10-16)11-23(28)26(33)31-20-6-8-32(9-7-20)15-18-14-29-24-5-3-19(27)12-22(18)24/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-(6-methyl-1H-indol-3-yl)propanamide?
(2S)-2-amino-N-[1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl]-3-(6-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-(6-methyl-1H-indol-3-yl)propanamide is sourced from PubChem (CID 134821716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).