N-[[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-6-methoxy-1H-indole-2-carboxamide

C22H22N4O3 — CID 99874542

IUPACN-[[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-6-methoxy-1H-indole-2-carboxamide
SMILESCOc1ccc2cc(C(=O)NC[C@H]3CCCN3c3nc4ccccc4o3)[nH]c2c1
InChIInChI=1S/C22H22N4O3/c1-28-16-9-8-14-11-19(24-18(14)12-16)21(27)23-13-15-5-4-10-26(15)22-25-17-6-2-3-7-20(17)29-22/h2-3,6-9,11-12,15,24H,4-5,10,13H2,1H3,(H,23,27)/t15-/m1/s1
InChIKeyCINXCKCAWCHWTQ-OAHLLOKOSA-N
MW390.44 g/mol
LogP3.72
Rot. Bonds5

About N-[[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-6-methoxy-1H-indole-2-carboxamide

N-[[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-6-methoxy-1H-indole-2-carboxamide (PubChem CID 99874542) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is N-[[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-6-methoxy-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-6-methoxy-1H-indole-2-carboxamide
PubChem CID99874542
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC NameN-[[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-6-methoxy-1H-indole-2-carboxamide
SMILESCOc1ccc2cc(C(=O)NC[C@H]3CCCN3c3nc4ccccc4o3)[nH]c2c1
InChIInChI=1S/C22H22N4O3/c1-28-16-9-8-14-11-19(24-18(14)12-16)21(27)23-13-15-5-4-10-26(15)22-25-17-6-2-3-7-20(17)29-22/h2-3,6-9,11-12,15,24H,4-5,10,13H2,1H3,(H,23,27)/t15-/m1/s1
InChIKeyCINXCKCAWCHWTQ-OAHLLOKOSA-N
XLogP3.72
TPSA83.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-6-methoxy-1H-indole-2-carboxamide?
The IUPAC name of N-[[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-6-methoxy-1H-indole-2-carboxamide (CID 99874542) is N-[[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-6-methoxy-1H-indole-2-carboxamide.
What is the SMILES notation for N-[[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-6-methoxy-1H-indole-2-carboxamide?
The canonical SMILES for N-[[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-6-methoxy-1H-indole-2-carboxamide is COc1ccc2cc(C(=O)NC[C@H]3CCCN3c3nc4ccccc4o3)[nH]c2c1.
What is the InChIKey of N-[[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-6-methoxy-1H-indole-2-carboxamide?
The InChIKey is CINXCKCAWCHWTQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-28-16-9-8-14-11-19(24-18(14)12-16)21(27)23-13-15-5-4-10-26(15)22-25-17-6-2-3-7-20(17)29-22/h2-3,6-9,11-12,15,24H,4-5,10,13H2,1H3,(H,23,27)/t15-/m1/s1.
What are the key properties of N-[[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-6-methoxy-1H-indole-2-carboxamide?
N-[[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-6-methoxy-1H-indole-2-carboxamide has a molecular weight of 390.44 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-6-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 99874542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).