propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1H-1,2,4-triazol-5-ylmethoxy)indol-2-yl]phenyl]carbamate

C26H26N6O3 — CID 59430463

IUPACpropan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1H-1,2,4-triazol-5-ylmethoxy)indol-2-yl]phenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCc4ncn[nH]4)cc3n2CC2CC2)cc1
InChIInChI=1S/C26H26N6O3/c1-16(2)35-26(33)30-19-7-5-18(6-8-19)25-22(12-27)21-10-9-20(34-14-24-28-15-29-31-24)11-23(21)32(25)13-17-3-4-17/h5-11,15-17H,3-4,13-14H2,1-2H3,(H,30,33)(H,28,29,31)
InChIKeyPQYCIQBANZKWAM-UHFFFAOYSA-N
MW470.53 g/mol
LogP5.24
Rot. Bonds8

About propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1H-1,2,4-triazol-5-ylmethoxy)indol-2-yl]phenyl]carbamate

propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1H-1,2,4-triazol-5-ylmethoxy)indol-2-yl]phenyl]carbamate (PubChem CID 59430463) has the molecular formula C26H26N6O3 and a molecular weight of 470.53 g/mol. Its IUPAC name is propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1H-1,2,4-triazol-5-ylmethoxy)indol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1H-1,2,4-triazol-5-ylmethoxy)indol-2-yl]phenyl]carbamate
PubChem CID59430463
Molecular FormulaC26H26N6O3
Molecular Weight470.53 g/mol
Exact Mass470.21
IUPAC Namepropan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1H-1,2,4-triazol-5-ylmethoxy)indol-2-yl]phenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCc4ncn[nH]4)cc3n2CC2CC2)cc1
InChIInChI=1S/C26H26N6O3/c1-16(2)35-26(33)30-19-7-5-18(6-8-19)25-22(12-27)21-10-9-20(34-14-24-28-15-29-31-24)11-23(21)32(25)13-17-3-4-17/h5-11,15-17H,3-4,13-14H2,1-2H3,(H,30,33)(H,28,29,31)
InChIKeyPQYCIQBANZKWAM-UHFFFAOYSA-N
XLogP5.24
TPSA117.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1H-1,2,4-triazol-5-ylmethoxy)indol-2-yl]phenyl]carbamate?
The IUPAC name of propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1H-1,2,4-triazol-5-ylmethoxy)indol-2-yl]phenyl]carbamate (CID 59430463) is propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1H-1,2,4-triazol-5-ylmethoxy)indol-2-yl]phenyl]carbamate.
What is the SMILES notation for propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1H-1,2,4-triazol-5-ylmethoxy)indol-2-yl]phenyl]carbamate?
The canonical SMILES for propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1H-1,2,4-triazol-5-ylmethoxy)indol-2-yl]phenyl]carbamate is CC(C)OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCc4ncn[nH]4)cc3n2CC2CC2)cc1.
What is the InChIKey of propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1H-1,2,4-triazol-5-ylmethoxy)indol-2-yl]phenyl]carbamate?
The InChIKey is PQYCIQBANZKWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3/c1-16(2)35-26(33)30-19-7-5-18(6-8-19)25-22(12-27)21-10-9-20(34-14-24-28-15-29-31-24)11-23(21)32(25)13-17-3-4-17/h5-11,15-17H,3-4,13-14H2,1-2H3,(H,30,33)(H,28,29,31).
What are the key properties of propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1H-1,2,4-triazol-5-ylmethoxy)indol-2-yl]phenyl]carbamate?
propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1H-1,2,4-triazol-5-ylmethoxy)indol-2-yl]phenyl]carbamate has a molecular weight of 470.53 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1H-1,2,4-triazol-5-ylmethoxy)indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 59430463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).