N-[4-[(1S)-1-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]methylamino]ethyl]phenyl]acetamide

C29H37N7O — CID 10720175

IUPACN-[4-[(1S)-1-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]methylamino]ethyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc([C@H](C)NCC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIInChI=1S/C29H37N7O/c1-21(24-5-7-26(8-6-24)34-22(2)37)30-17-23-11-14-35(15-12-23)13-3-4-25-18-31-29-10-9-27(16-28(25)29)36-19-32-33-20-36/h5-10,16,18-21,23,30-31H,3-4,11-15,17H2,1-2H3,(H,34,37)/t21-/m0/s1
InChIKeyMKWFGBIRLNBEPK-NRFANRHFSA-N
MW499.66 g/mol
LogP4.70
Rot. Bonds10

About N-[4-[(1S)-1-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]methylamino]ethyl]phenyl]acetamide

N-[4-[(1S)-1-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]methylamino]ethyl]phenyl]acetamide (PubChem CID 10720175) has the molecular formula C29H37N7O and a molecular weight of 499.66 g/mol. Its IUPAC name is N-[4-[(1S)-1-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]methylamino]ethyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(1S)-1-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]methylamino]ethyl]phenyl]acetamide
PubChem CID10720175
Molecular FormulaC29H37N7O
Molecular Weight499.66 g/mol
Exact Mass499.31
IUPAC NameN-[4-[(1S)-1-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]methylamino]ethyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc([C@H](C)NCC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIInChI=1S/C29H37N7O/c1-21(24-5-7-26(8-6-24)34-22(2)37)30-17-23-11-14-35(15-12-23)13-3-4-25-18-31-29-10-9-27(16-28(25)29)36-19-32-33-20-36/h5-10,16,18-21,23,30-31H,3-4,11-15,17H2,1-2H3,(H,34,37)/t21-/m0/s1
InChIKeyMKWFGBIRLNBEPK-NRFANRHFSA-N
XLogP4.70
TPSA90.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1S)-1-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]methylamino]ethyl]phenyl]acetamide?
The IUPAC name of N-[4-[(1S)-1-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]methylamino]ethyl]phenyl]acetamide (CID 10720175) is N-[4-[(1S)-1-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]methylamino]ethyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(1S)-1-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]methylamino]ethyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(1S)-1-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]methylamino]ethyl]phenyl]acetamide is CC(=O)Nc1ccc([C@H](C)NCC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1.
What is the InChIKey of N-[4-[(1S)-1-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]methylamino]ethyl]phenyl]acetamide?
The InChIKey is MKWFGBIRLNBEPK-NRFANRHFSA-N. The full InChI is InChI=1S/C29H37N7O/c1-21(24-5-7-26(8-6-24)34-22(2)37)30-17-23-11-14-35(15-12-23)13-3-4-25-18-31-29-10-9-27(16-28(25)29)36-19-32-33-20-36/h5-10,16,18-21,23,30-31H,3-4,11-15,17H2,1-2H3,(H,34,37)/t21-/m0/s1.
What are the key properties of N-[4-[(1S)-1-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]methylamino]ethyl]phenyl]acetamide?
N-[4-[(1S)-1-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]methylamino]ethyl]phenyl]acetamide has a molecular weight of 499.66 g/mol, XLogP of 4.70, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1S)-1-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]methylamino]ethyl]phenyl]acetamide is sourced from PubChem (CID 10720175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).