tert-butyl 2-[[1-(cyclopentylmethyl)indol-4-yl]amino]-5-cyclopropylpyridine-3-carboxylate

C27H33N3O2 — CID 90153032

IUPACtert-butyl 2-[[1-(cyclopentylmethyl)indol-4-yl]amino]-5-cyclopropylpyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(C2CC2)cnc1Nc1cccc2c1ccn2CC1CCCC1
InChIInChI=1S/C27H33N3O2/c1-27(2,3)32-26(31)22-15-20(19-11-12-19)16-28-25(22)29-23-9-6-10-24-21(23)13-14-30(24)17-18-7-4-5-8-18/h6,9-10,13-16,18-19H,4-5,7-8,11-12,17H2,1-3H3,(H,28,29)
InChIKeyLZHGHKGJPWMPLW-UHFFFAOYSA-N
MW431.58 g/mol
LogP6.80
Rot. Bonds6

About tert-butyl 2-[[1-(cyclopentylmethyl)indol-4-yl]amino]-5-cyclopropylpyridine-3-carboxylate

tert-butyl 2-[[1-(cyclopentylmethyl)indol-4-yl]amino]-5-cyclopropylpyridine-3-carboxylate (PubChem CID 90153032) has the molecular formula C27H33N3O2 and a molecular weight of 431.58 g/mol. Its IUPAC name is tert-butyl 2-[[1-(cyclopentylmethyl)indol-4-yl]amino]-5-cyclopropylpyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[1-(cyclopentylmethyl)indol-4-yl]amino]-5-cyclopropylpyridine-3-carboxylate
PubChem CID90153032
Molecular FormulaC27H33N3O2
Molecular Weight431.58 g/mol
Exact Mass431.26
IUPAC Nametert-butyl 2-[[1-(cyclopentylmethyl)indol-4-yl]amino]-5-cyclopropylpyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(C2CC2)cnc1Nc1cccc2c1ccn2CC1CCCC1
InChIInChI=1S/C27H33N3O2/c1-27(2,3)32-26(31)22-15-20(19-11-12-19)16-28-25(22)29-23-9-6-10-24-21(23)13-14-30(24)17-18-7-4-5-8-18/h6,9-10,13-16,18-19H,4-5,7-8,11-12,17H2,1-3H3,(H,28,29)
InChIKeyLZHGHKGJPWMPLW-UHFFFAOYSA-N
XLogP6.80
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-(cyclopentylmethyl)indol-4-yl]amino]-5-cyclopropylpyridine-3-carboxylate?
The IUPAC name of tert-butyl 2-[[1-(cyclopentylmethyl)indol-4-yl]amino]-5-cyclopropylpyridine-3-carboxylate (CID 90153032) is tert-butyl 2-[[1-(cyclopentylmethyl)indol-4-yl]amino]-5-cyclopropylpyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 2-[[1-(cyclopentylmethyl)indol-4-yl]amino]-5-cyclopropylpyridine-3-carboxylate?
The canonical SMILES for tert-butyl 2-[[1-(cyclopentylmethyl)indol-4-yl]amino]-5-cyclopropylpyridine-3-carboxylate is CC(C)(C)OC(=O)c1cc(C2CC2)cnc1Nc1cccc2c1ccn2CC1CCCC1.
What is the InChIKey of tert-butyl 2-[[1-(cyclopentylmethyl)indol-4-yl]amino]-5-cyclopropylpyridine-3-carboxylate?
The InChIKey is LZHGHKGJPWMPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2/c1-27(2,3)32-26(31)22-15-20(19-11-12-19)16-28-25(22)29-23-9-6-10-24-21(23)13-14-30(24)17-18-7-4-5-8-18/h6,9-10,13-16,18-19H,4-5,7-8,11-12,17H2,1-3H3,(H,28,29).
What are the key properties of tert-butyl 2-[[1-(cyclopentylmethyl)indol-4-yl]amino]-5-cyclopropylpyridine-3-carboxylate?
tert-butyl 2-[[1-(cyclopentylmethyl)indol-4-yl]amino]-5-cyclopropylpyridine-3-carboxylate has a molecular weight of 431.58 g/mol, XLogP of 6.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[1-(cyclopentylmethyl)indol-4-yl]amino]-5-cyclopropylpyridine-3-carboxylate is sourced from PubChem (CID 90153032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).