N-[3-[1-ethyl-5-[(pentan-3-ylamino)methyl]indol-2-yl]prop-2-ynyl]-2-methylpyridin-4-amine

C25H32N4 — CID 170380977

IUPACN-[3-[1-ethyl-5-[(pentan-3-ylamino)methyl]indol-2-yl]prop-2-ynyl]-2-methylpyridin-4-amine
SMILESCCC(CC)NCc1ccc2c(c1)cc(C#CCNc1ccnc(C)c1)n2CC
InChIInChI=1S/C25H32N4/c1-5-22(6-2)28-18-20-10-11-25-21(16-20)17-24(29(25)7-3)9-8-13-27-23-12-14-26-19(4)15-23/h10-12,14-17,22,28H,5-7,13,18H2,1-4H3,(H,26,27)
InChIKeyHCMWAEKHHCPZFB-UHFFFAOYSA-N
MW388.56 g/mol
LogP5.11
Rot. Bonds8

About N-[3-[1-ethyl-5-[(pentan-3-ylamino)methyl]indol-2-yl]prop-2-ynyl]-2-methylpyridin-4-amine

N-[3-[1-ethyl-5-[(pentan-3-ylamino)methyl]indol-2-yl]prop-2-ynyl]-2-methylpyridin-4-amine (PubChem CID 170380977) has the molecular formula C25H32N4 and a molecular weight of 388.56 g/mol. Its IUPAC name is N-[3-[1-ethyl-5-[(pentan-3-ylamino)methyl]indol-2-yl]prop-2-ynyl]-2-methylpyridin-4-amine.

Molecular Properties

Compound NameN-[3-[1-ethyl-5-[(pentan-3-ylamino)methyl]indol-2-yl]prop-2-ynyl]-2-methylpyridin-4-amine
PubChem CID170380977
Molecular FormulaC25H32N4
Molecular Weight388.56 g/mol
Exact Mass388.26
IUPAC NameN-[3-[1-ethyl-5-[(pentan-3-ylamino)methyl]indol-2-yl]prop-2-ynyl]-2-methylpyridin-4-amine
SMILESCCC(CC)NCc1ccc2c(c1)cc(C#CCNc1ccnc(C)c1)n2CC
InChIInChI=1S/C25H32N4/c1-5-22(6-2)28-18-20-10-11-25-21(16-20)17-24(29(25)7-3)9-8-13-27-23-12-14-26-19(4)15-23/h10-12,14-17,22,28H,5-7,13,18H2,1-4H3,(H,26,27)
InChIKeyHCMWAEKHHCPZFB-UHFFFAOYSA-N
XLogP5.11
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.56
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-ethyl-5-[(pentan-3-ylamino)methyl]indol-2-yl]prop-2-ynyl]-2-methylpyridin-4-amine?
The IUPAC name of N-[3-[1-ethyl-5-[(pentan-3-ylamino)methyl]indol-2-yl]prop-2-ynyl]-2-methylpyridin-4-amine (CID 170380977) is N-[3-[1-ethyl-5-[(pentan-3-ylamino)methyl]indol-2-yl]prop-2-ynyl]-2-methylpyridin-4-amine.
What is the SMILES notation for N-[3-[1-ethyl-5-[(pentan-3-ylamino)methyl]indol-2-yl]prop-2-ynyl]-2-methylpyridin-4-amine?
The canonical SMILES for N-[3-[1-ethyl-5-[(pentan-3-ylamino)methyl]indol-2-yl]prop-2-ynyl]-2-methylpyridin-4-amine is CCC(CC)NCc1ccc2c(c1)cc(C#CCNc1ccnc(C)c1)n2CC.
What is the InChIKey of N-[3-[1-ethyl-5-[(pentan-3-ylamino)methyl]indol-2-yl]prop-2-ynyl]-2-methylpyridin-4-amine?
The InChIKey is HCMWAEKHHCPZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4/c1-5-22(6-2)28-18-20-10-11-25-21(16-20)17-24(29(25)7-3)9-8-13-27-23-12-14-26-19(4)15-23/h10-12,14-17,22,28H,5-7,13,18H2,1-4H3,(H,26,27).
What are the key properties of N-[3-[1-ethyl-5-[(pentan-3-ylamino)methyl]indol-2-yl]prop-2-ynyl]-2-methylpyridin-4-amine?
N-[3-[1-ethyl-5-[(pentan-3-ylamino)methyl]indol-2-yl]prop-2-ynyl]-2-methylpyridin-4-amine has a molecular weight of 388.56 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-ethyl-5-[(pentan-3-ylamino)methyl]indol-2-yl]prop-2-ynyl]-2-methylpyridin-4-amine is sourced from PubChem (CID 170380977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).