N-[(1S)-3-(1,3-benzoxazol-5-ylmethylamino)cyclohex-2-en-1-yl]-N-ethyl-1H-indole-2-carboxamide

C25H26N4O2 — CID 155077123

IUPACN-[(1S)-3-(1,3-benzoxazol-5-ylmethylamino)cyclohex-2-en-1-yl]-N-ethyl-1H-indole-2-carboxamide
SMILESCCN(C(=O)c1cc2ccccc2[nH]1)[C@@H]1C=C(NCc2ccc3ocnc3c2)CCC1
InChIInChI=1S/C25H26N4O2/c1-2-29(25(30)23-13-18-6-3-4-9-21(18)28-23)20-8-5-7-19(14-20)26-15-17-10-11-24-22(12-17)27-16-31-24/h3-4,6,9-14,16,20,26,28H,2,5,7-8,15H2,1H3/t20-/m0/s1
InChIKeyUIWXKIZTENYRKS-FQEVSTJZSA-N
MW414.51 g/mol
LogP5.00
Rot. Bonds6

About N-[(1S)-3-(1,3-benzoxazol-5-ylmethylamino)cyclohex-2-en-1-yl]-N-ethyl-1H-indole-2-carboxamide

N-[(1S)-3-(1,3-benzoxazol-5-ylmethylamino)cyclohex-2-en-1-yl]-N-ethyl-1H-indole-2-carboxamide (PubChem CID 155077123) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is N-[(1S)-3-(1,3-benzoxazol-5-ylmethylamino)cyclohex-2-en-1-yl]-N-ethyl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-3-(1,3-benzoxazol-5-ylmethylamino)cyclohex-2-en-1-yl]-N-ethyl-1H-indole-2-carboxamide
PubChem CID155077123
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC NameN-[(1S)-3-(1,3-benzoxazol-5-ylmethylamino)cyclohex-2-en-1-yl]-N-ethyl-1H-indole-2-carboxamide
SMILESCCN(C(=O)c1cc2ccccc2[nH]1)[C@@H]1C=C(NCc2ccc3ocnc3c2)CCC1
InChIInChI=1S/C25H26N4O2/c1-2-29(25(30)23-13-18-6-3-4-9-21(18)28-23)20-8-5-7-19(14-20)26-15-17-10-11-24-22(12-17)27-16-31-24/h3-4,6,9-14,16,20,26,28H,2,5,7-8,15H2,1H3/t20-/m0/s1
InChIKeyUIWXKIZTENYRKS-FQEVSTJZSA-N
XLogP5.00
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-(1,3-benzoxazol-5-ylmethylamino)cyclohex-2-en-1-yl]-N-ethyl-1H-indole-2-carboxamide?
The IUPAC name of N-[(1S)-3-(1,3-benzoxazol-5-ylmethylamino)cyclohex-2-en-1-yl]-N-ethyl-1H-indole-2-carboxamide (CID 155077123) is N-[(1S)-3-(1,3-benzoxazol-5-ylmethylamino)cyclohex-2-en-1-yl]-N-ethyl-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(1S)-3-(1,3-benzoxazol-5-ylmethylamino)cyclohex-2-en-1-yl]-N-ethyl-1H-indole-2-carboxamide?
The canonical SMILES for N-[(1S)-3-(1,3-benzoxazol-5-ylmethylamino)cyclohex-2-en-1-yl]-N-ethyl-1H-indole-2-carboxamide is CCN(C(=O)c1cc2ccccc2[nH]1)[C@@H]1C=C(NCc2ccc3ocnc3c2)CCC1.
What is the InChIKey of N-[(1S)-3-(1,3-benzoxazol-5-ylmethylamino)cyclohex-2-en-1-yl]-N-ethyl-1H-indole-2-carboxamide?
The InChIKey is UIWXKIZTENYRKS-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-2-29(25(30)23-13-18-6-3-4-9-21(18)28-23)20-8-5-7-19(14-20)26-15-17-10-11-24-22(12-17)27-16-31-24/h3-4,6,9-14,16,20,26,28H,2,5,7-8,15H2,1H3/t20-/m0/s1.
What are the key properties of N-[(1S)-3-(1,3-benzoxazol-5-ylmethylamino)cyclohex-2-en-1-yl]-N-ethyl-1H-indole-2-carboxamide?
N-[(1S)-3-(1,3-benzoxazol-5-ylmethylamino)cyclohex-2-en-1-yl]-N-ethyl-1H-indole-2-carboxamide has a molecular weight of 414.51 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-(1,3-benzoxazol-5-ylmethylamino)cyclohex-2-en-1-yl]-N-ethyl-1H-indole-2-carboxamide is sourced from PubChem (CID 155077123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).